NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	212.09
Volume:	222.7
LogP:	2.888
LogD:	2.765
LogS:	-2.777
# Rotatable Bonds:	1
TPSA:	37.91
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	3

MedChem Properties

QED Drug-Likeness Score:	0.673
Synthetic Accessibility Score:	2.13
Fsp3:	0.154
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.821
MDCK Permeability:	1.4346434909384698e-05
Pgp-inhibitor:	0.005
Pgp-substrate:	0.089
Human Intestinal Absorption (HIA):	0.004
20% Bioavailability (F20%):	0.158
30% Bioavailability (F30%):	0.265

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.889
Plasma Protein Binding (PPB):	88.88764953613281%
Volume Distribution (VD):	1.116
Pgp-substrate:	9.890554428100586%

ADMET: Metabolism

CYP1A2-inhibitor:	0.991
CYP1A2-substrate:	0.964
CYP2C19-inhibitor:	0.737
CYP2C19-substrate:	0.699
CYP2C9-inhibitor:	0.187
CYP2C9-substrate:	0.923
CYP2D6-inhibitor:	0.872
CYP2D6-substrate:	0.919
CYP3A4-inhibitor:	0.757
CYP3A4-substrate:	0.495

ADMET: Excretion

Clearance (CL):	5.173
Half-life (T1/2):	0.379

ADMET: Toxicity

hERG Blockers:	0.089
Human Hepatotoxicity (H-HT):	0.871
Drug-inuced Liver Injury (DILI):	0.942
AMES Toxicity:	0.907
Rat Oral Acute Toxicity:	0.961
Maximum Recommended Daily Dose:	0.905
Skin Sensitization:	0.61
Carcinogencity:	0.775
Eye Corrosion:	0.034
Eye Irritation:	0.958
Respiratory Toxicity:	0.983

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC232727

Natural Product ID:	NPC232727
*Common Name:**	Harmine
IUPAC Name:	7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
Synonyms:
Standard InCHIKey:	BXNJHAXVSOCGBA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
SMILES:	COc1ccc2c(c1)[nH]c1c2ccnc1C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL269538
PubChem CID:	5280953
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000279] Alkaloids and derivatives [CHEMONTID:0001140] Harmala alkaloids

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[11141122]
NPO30753	Symplocos setchuensis	Species	Symplocaceae	Eukaryota	stems	n.a.	n.a.	PMID[11473435]
NPO30753	Symplocos setchuensis	Species	Symplocaceae	Eukaryota	n.a.	stem	n.a.	PMID[11473435]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[28128938]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6736972]
NPO3808	Elaeagnus angustifolia	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3808	Elaeagnus angustifolia	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3808	Elaeagnus angustifolia	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO31183	Thalictrum foetidvm	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2926	Phallus rugulosus	Species	Phallaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5736	Banisteriopsis inebrians	Species	Malpighiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3808	Elaeagnus angustifolia	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
AC50	5
EC50	4
ED50	11
GI50	5
IC50	198
Ki	35
LD50	2
Others	184
Potency	67

Activity Type	# Activity
Cell Line	86
CELL-LINE	8
Individual Protein	304
NON-MOLECULAR	13
Organism	29
Others	39
Protein Complex	17
Protein Family	17
SINGLE PROTEIN	2
Uncleic Acid	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1759	Cell Line	FM3A	Mus musculus	EC50	=	18000.0	nM	PMID[463871]
NPT1759	Cell Line	FM3A	Mus musculus	Selective toxicity	=	0.82	n.a.	PMID[463871]
NPT1784	Individual Protein	Serotonin 5a (5-HT5a) receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[463873]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Ki	=	50000.0	nM	PMID[463874]
NPT91	Cell Line	KB	Homo sapiens	ED50	=	2.2	ug ml-1	PMID[463875]
NPT81	Cell Line	A549	Homo sapiens	ED50	=	2.4	ug ml-1	PMID[463875]
NPT308	Cell Line	CAKI-1	Homo sapiens	ED50	=	1.9	ug ml-1	PMID[463875]
NPT83	Cell Line	MCF7	Homo sapiens	ED50	=	10.5	ug ml-1	PMID[463875]
NPT309	Cell Line	1A9	Homo sapiens	ED50	=	1.6	ug ml-1	PMID[463875]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	=	18.5	ug ml-1	PMID[463875]
NPT1535	Cell Line	U-87 MG	Homo sapiens	ED50	=	14.5	ug ml-1	PMID[463875]
NPT2192	Cell Line	HEL	Homo sapiens	ED50	=	1.9	ug ml-1	PMID[463875]
NPT91	Cell Line	KB	Homo sapiens	ED50	=	3.7	ug ml-1	PMID[463875]
NPT91	Cell Line	KB	Homo sapiens	ED50	=	2.5	ug ml-1	PMID[463875]
NPT91	Cell Line	KB	Homo sapiens	ED50	=	4.3	ug ml-1	PMID[463875]
NPT1778	Individual Protein	Serotonin 2a (5-HT2a) receptor	Rattus norvegicus	Ki	=	7790.0	nM	PMID[463876]
NPT292	Individual Protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	Ki	=	9340.0	nM	PMID[463876]
NPT1784	Individual Protein	Serotonin 5a (5-HT5a) receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[463876]
NPT294	Individual Protein	Serotonin 6 (5-HT6) receptor	Homo sapiens	Ki	=	1480.0	nM	PMID[463876]
NPT1785	Individual Protein	Serotonin 7 (5-HT7) receptor	Homo sapiens	Ki	=	5500.0	nM	PMID[463876]
NPT1788	Individual Protein	Alpha-1a adrenergic receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[463876]
NPT1789	Individual Protein	Alpha-1b adrenergic receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[463876]
NPT222	Individual Protein	Alpha-2a adrenergic receptor	Homo sapiens	Ki	=	2540.0	nM	PMID[463876]
NPT223	Individual Protein	Alpha-2b adrenergic receptor	Homo sapiens	Ki	=	1130.0	nM	PMID[463876]
NPT224	Individual Protein	Alpha-2c adrenergic receptor	Homo sapiens	Ki	=	810.0	nM	PMID[463876]
NPT225	Individual Protein	Beta-1 adrenergic receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[463876]
NPT226	Individual Protein	Beta-2 adrenergic receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[463876]
NPT295	Individual Protein	Serotonin transporter	Homo sapiens	Ki	>	10000.0	nM	PMID[463876]
NPT228	Individual Protein	Norepinephrine transporter	Homo sapiens	Ki	=	3260.0	nM	PMID[463876]
NPT1790	Individual Protein	Dopamine transporter	Bos taurus	Ki	>	10000.0	nM	PMID[463876]
NPT1791	Individual Protein	Nischarin	Homo sapiens	Ki	=	13800.0	nM	PMID[463876]
NPT1791	Individual Protein	Nischarin	Homo sapiens	Ki	=	22.0	nM	PMID[463876]
NPT3240	Individual Protein	Cyclin-dependent kinase 5	Homo sapiens	Inhibition	=	68.0	%	PMID[463877]
NPT1371	Individual Protein	Cyclin-dependent kinase 2	Homo sapiens	Inhibition	=	62.0	%	PMID[463877]
NPT13	Individual Protein	Tyrosine-protein kinase LCK	Homo sapiens	IC50	>	250000.0	nM	PMID[463877]
NPT3111	Individual Protein	Tyrosine-protein kinase Lyn	Homo sapiens	IC50	>	250000.0	nM	PMID[463877]
NPT14	Individual Protein	Tyrosine-protein kinase FYN	Homo sapiens	IC50	>	250000.0	nM	PMID[463877]
NPT156	Individual Protein	Sphingomyelin phosphodiesterase	Homo sapiens	Activity	=	92.1	%	PMID[463878]
NPT759	Cell Line	H9	Homo sapiens	IC50	=	26400.0	nM	PMID[463879]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	60000.0	nM	PMID[463880]
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	54000.0	nM	PMID[463880]
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	68000.0	nM	PMID[463880]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	46000.0	nM	PMID[463880]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	72000.0	nM	PMID[463880]
NPT3107	Individual Protein	Rho-associated protein kinase 2	Homo sapiens	Activity	=	80.0	%	PMID[463882]
NPT3106	Individual Protein	Ribosomal protein S6 kinase alpha 1	Homo sapiens	Activity	=	105.0	%	PMID[463882]
NPT1616	Individual Protein	MAP kinase p38 beta	Homo sapiens	Activity	=	103.0	%	PMID[463882]
NPT1614	Individual Protein	MAP kinase p38 delta	Homo sapiens	Activity	=	88.0	%	PMID[463882]
NPT1615	Individual Protein	MAP kinase p38 gamma	Homo sapiens	Activity	=	80.0	%	PMID[463882]
NPT1695	Individual Protein	Serine/threonine-protein kinase PAK 4	Homo sapiens	Activity	=	96.0	%	PMID[463882]
NPT1696	Individual Protein	Serine/threonine-protein kinase PAK7	Homo sapiens	Activity	=	92.0	%	PMID[463882]
NPT1697	Individual Protein	Serine/threonine-protein kinase PAK6	Homo sapiens	Activity	=	83.0	%	PMID[463882]
NPT1699	Individual Protein	3-phosphoinositide dependent protein kinase-1	Homo sapiens	Activity	=	87.0	%	PMID[463882]
NPT1265	Individual Protein	Serine/threonine-protein kinase PIM1	Homo sapiens	Activity	=	86.0	%	PMID[463882]
NPT1700	Individual Protein	Serine/threonine-protein kinase PIM2	Homo sapiens	Activity	=	88.0	%	PMID[463882]
NPT1701	Individual Protein	Serine/threonine-protein kinase PIM3	Homo sapiens	Activity	=	64.0	%	PMID[463882]
NPT1703	Individual Protein	cAMP-dependent protein kinase alpha-catalytic subunit	Homo sapiens	Activity	=	80.0	%	PMID[463882]
NPT1430	Individual Protein	Serine/threonine-protein kinase AKT2	Homo sapiens	Activity	=	90.0	%	PMID[463882]
NPT182	Individual Protein	Protein kinase C alpha	Homo sapiens	Activity	=	82.0	%	PMID[463882]
NPT3455	Individual Protein	Protein kinase C zeta	Homo sapiens	Activity	=	83.0	%	PMID[463882]
NPT3364	Individual Protein	Protein kinase C mu	Homo sapiens	Activity	=	80.0	%	PMID[463882]
NPT3291	Individual Protein	Serine/threonine-protein kinase SRPK1	Homo sapiens	Activity	=	86.0	%	PMID[463882]
NPT1705	Individual Protein	Ribosomal protein S6 kinase alpha 3	Homo sapiens	Activity	=	104.0	%	PMID[463882]
NPT1611	Individual Protein	Ribosomal protein S6 kinase 1	Homo sapiens	Activity	=	93.0	%	PMID[463882]
NPT1448	Individual Protein	Serine/threonine-protein kinase Sgk1	Homo sapiens	Activity	=	83.0	%	PMID[463882]
NPT2626	Individual Protein	Myosin light chain kinase, smooth muscle	Homo sapiens	Activity	=	87.0	%	PMID[463882]
NPT3813	Individual Protein	Tyrosine-protein kinase SRC	Gallus gallus	Activity	=	88.0	%	PMID[463882]
NPT3266	Individual Protein	Casein kinase I delta	Homo sapiens	IC50	=	1500.0	nM	PMID[463882]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	80.0	nM	PMID[463882]
NPT3399	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	900.0	nM	PMID[463882]
NPT3460	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 3	Homo sapiens	IC50	=	800.0	nM	PMID[463882]
NPT1701	Individual Protein	Serine/threonine-protein kinase PIM3	Homo sapiens	IC50	=	4300.0	nM	PMID[463882]
NPT1433	Individual Protein	Serine/threonine-protein kinase Aurora-B	Homo sapiens	Activity	=	81.0	%	PMID[463882]
NPT3206	Individual Protein	Serine/threonine-protein kinase Aurora-C	Homo sapiens	Activity	=	83.0	%	PMID[463882]
NPT3344	Individual Protein	BR serine/threonine-protein kinase 2	Homo sapiens	Activity	=	83.0	%	PMID[463882]
NPT3232	Individual Protein	CaM kinase I alpha	Homo sapiens	Activity	=	94.0	%	PMID[463882]
NPT3248	Individual Protein	CaM-kinase kinase alpha	Homo sapiens	Activity	=	95.0	%	PMID[463882]
NPT1678	Individual Protein	CaM-kinase kinase beta	Homo sapiens	Activity	=	81.0	%	PMID[463882]
NPT1608	Individual Protein	Serine/threonine-protein kinase Chk1	Homo sapiens	Activity	=	99.0	%	PMID[463882]
NPT1680	Individual Protein	Serine/threonine-protein kinase Chk2	Homo sapiens	Activity	=	100.0	%	PMID[463882]
NPT3266	Individual Protein	Casein kinase I delta	Homo sapiens	Activity	=	60.0	%	PMID[463882]
NPT3113	Individual Protein	Tyrosine-protein kinase CSK	Homo sapiens	Activity	=	86.0	%	PMID[463882]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Activity	=	4.0	%	PMID[463882]
NPT3399	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	Activity	=	15.0	%	PMID[463882]
NPT3460	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 3	Homo sapiens	Activity	=	6.0	%	PMID[463882]
NPT1344	Individual Protein	Serine/threonine-protein kinase EEF2K	Homo sapiens	Activity	=	104.0	%	PMID[463882]
NPT281	Individual Protein	MAP kinase ERK1	Homo sapiens	Activity	=	95.0	%	PMID[463882]
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Activity	=	95.0	%	PMID[463882]
NPT3363	Individual Protein	Mitogen-activated protein kinase 15	Homo sapiens	Activity	=	80.0	%	PMID[463882]
NPT3331	Individual Protein	Serine/threonine-protein kinase MST2	Homo sapiens	Activity	=	85.0	%	PMID[463882]
NPT1658	Individual Protein	Serine/threonine-protein kinase NEK2	Homo sapiens	Activity	=	94.0	%	PMID[463882]
NPT1657	Individual Protein	Serine/threonine-protein kinase NEK6	Homo sapiens	Activity	=	87.0	%	PMID[463882]
NPT3284	Individual Protein	Serine/threonine-protein kinase NEK7	Homo sapiens	Activity	=	108.0	%	PMID[463882]
NPT283	Individual Protein	MAP kinase p38 alpha	Homo sapiens	Activity	=	100.0	%	PMID[463882]
NPT591	Individual Protein	Glycogen synthase kinase-3 beta	Homo sapiens	Activity	=	87.0	%	PMID[463882]
NPT3432	Individual Protein	Homeodomain-interacting protein kinase 2	Homo sapiens	Activity	=	108.0	%	PMID[463882]
NPT3409	Individual Protein	Homeodomain-interacting protein kinase 3	Homo sapiens	Activity	=	87.0	%	PMID[463882]
NPT1427	Individual Protein	c-Jun N-terminal kinase 2	Homo sapiens	Activity	=	91.0	%	PMID[463882]
NPT3207	Individual Protein	c-Jun N-terminal kinase 3	Homo sapiens	Activity	=	91.0	%	PMID[463882]
NPT3815	Individual Protein	Tyrosine-protein kinase LCK	Mus musculus	Activity	=	81.0	%	PMID[463882]
NPT1441	Individual Protein	MAP kinase-activated protein kinase 2	Homo sapiens	Activity	=	110.0	%	PMID[463882]
NPT3461	Individual Protein	MAP kinase-activated protein kinase 3	Homo sapiens	Activity	=	98.0	%	PMID[463882]
NPT1426	Individual Protein	c-Jun N-terminal kinase 1	Homo sapiens	Activity	=	89.0	%	PMID[463882]
NPT3280	Individual Protein	Serine/threonine-protein kinase c-TAK1	Homo sapiens	Activity	=	83.0	%	PMID[463882]
NPT3282	Individual Protein	Maternal embryonic leucine zipper kinase	Homo sapiens	Activity	=	8.0	%	PMID[463882]
NPT491	Individual Protein	Dual specificity mitogen-activated protein kinase kinase 1	Homo sapiens	Activity	=	73.0	%	PMID[463882]
NPT3283	Individual Protein	MAP kinase-interacting serine/threonine-protein kinase MNK1	Homo sapiens	Activity	=	82.0	%	PMID[463882]
NPT3213	Individual Protein	MAP kinase signal-integrating kinase 2	Homo sapiens	Activity	=	80.0	%	PMID[463882]
NPT1613	Individual Protein	Ribosomal protein S6 kinase alpha 5	Homo sapiens	Activity	=	83.0	%	PMID[463882]
NPT1612	Individual Protein	MAP kinase-activated protein kinase 5	Homo sapiens	Activity	=	90.0	%	PMID[463882]
NPT3357	Individual Protein	Protein kinase N2	Homo sapiens	Activity	=	86.0	%	PMID[463882]
NPT261	Individual Protein	Monoamine oxidase A	Homo sapiens	Ki	=	5.0	nM	PMID[463883]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	12589.3	nM	PMID[463887]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	25118.9	nM	PMID[463888]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	12589.3	nM	PMID[463887]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	15848.9	nM	PMID[463889]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	28183.8	nM	PMID[463888]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	28183.8	nM	PMID[463890]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	14125.4	nM	PMID[463889]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	15848.9	nM	PMID[463890]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	35481.3	nM	PMID[463889]
NPT211	Individual Protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	6309.6	nM	PMID[463887]
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	31622.8	nM	PMID[463888]
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	28183.8	nM	PMID[463890]
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	7943.3	nM	PMID[463887]
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	5011.9	nM	PMID[463889]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	7943.3	nM	PMID[463887]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	39810.7	nM	PMID[463888]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	15848.9	nM	PMID[463889]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	10000.0	nM	PMID[463887]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	8912.5	nM	PMID[463889]
NPT261	Individual Protein	Monoamine oxidase A	Homo sapiens	Ki	=	16.9	nM	PMID[463892]
NPT582	Individual Protein	Monoamine oxidase B	Homo sapiens	Ki	=	120800.0	nM	PMID[463892]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	23109.3	nM	PMID[463893]
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[463887]
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[463889]
NPT3231	Individual Protein	Dual specificity protein kinase CLK4	Homo sapiens	Potency	n.a.	67.1	nM	PMID[463893]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	10000.0	nM	PMID[463887]
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	398.11	nM	PMID[463887]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	7943.28	nM	PMID[463887]
NPT261	Individual Protein	Monoamine oxidase A	Homo sapiens	Ki	=	17.0	nM	PMID[463895]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[463893]
NPT1681	Individual Protein	Dual specificty protein kinase CLK1	Homo sapiens	AC50	=	11.6	nM	PMID[463896]
NPT1681	Individual Protein	Dual specificty protein kinase CLK1	Homo sapiens	AC50	=	23.0	nM	PMID[463897]
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[463893]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	45000.0	nM	PMID[463899]
NPT407	Cell Line	COLO 205	Homo sapiens	IC50	=	46000.0	nM	PMID[463899]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	54000.0	nM	PMID[463899]
NPT744	Cell Line	IMR-32	Homo sapiens	IC50	=	68000.0	nM	PMID[463899]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	32000.0	nM	PMID[463900]
NPT407	Cell Line	COLO 205	Homo sapiens	IC50	=	26000.0	nM	PMID[463900]
NPT744	Cell Line	IMR-32	Homo sapiens	IC50	=	38000.0	nM	PMID[463900]
NPT4093	Individual Protein	Serine/threonine-protein kinase haspin	Homo sapiens	IC50	=	590.0	nM	PMID[463901]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	30.0	nM	PMID[463901]
NPT3399	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	690.0	nM	PMID[463901]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	IC50	=	22890.0	nM	PMID[463902]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	74.1	%	PMID[463902]
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	Inhibition	=	23.75	%	PMID[463902]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	45000.0	nM	PMID[463903]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	54000.0	nM	PMID[463903]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	14000.0	nM	PMID[463904]
NPT407	Cell Line	COLO 205	Homo sapiens	IC50	=	8000.0	nM	PMID[463904]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	32000.0	nM	PMID[463904]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	10000.0	nM	PMID[463887]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	80.0	nM	PMID[463905]
NPT2337	Cell Line	OE33	Homo sapiens	IC50	=	18000.0	nM	PMID[463905]
NPT5027	Cell Line	Hs 683	Homo sapiens	IC50	=	37000.0	nM	PMID[463905]
NPT1125	Cell Line	T98G	Homo sapiens	IC50	=	24000.0	nM	PMID[463905]
NPT1265	Individual Protein	Serine/threonine-protein kinase PIM1	Homo sapiens	IC50	>	10000.0	nM	PMID[463906]
NPT591	Individual Protein	Glycogen synthase kinase-3 beta	Homo sapiens	IC50	>	10000.0	nM	PMID[463906]
NPT5345	Individual Protein	Mitogen-activated protein kinase 1	Rattus norvegicus	IC50	>	30000.0	nM	PMID[463906]
NPT3459	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 4	Homo sapiens	IC50	=	9500.0	nM	PMID[463906]
NPT3460	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 3	Homo sapiens	IC50	=	210.0	nM	PMID[463906]
NPT3399	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	120.0	nM	PMID[463906]
NPT3274	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	IC50	=	28.0	nM	PMID[463906]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	60.0	nM	PMID[463906]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	85.0	nM	PMID[463906]
NPT5346	Individual Protein	Dual specificity protein kinase CLK4	Mus musculus	IC50	=	50.0	nM	PMID[463906]
NPT3931	Individual Protein	Dual specificity protein kinase CLK3	Mus musculus	IC50	>	10000.0	nM	PMID[463906]
NPT5347	Individual Protein	Dual specificity protein kinase CLK2	Mus musculus	IC50	=	280.0	nM	PMID[463906]
NPT3932	Individual Protein	Dual specificity protein kinase CLK1	Mus musculus	IC50	=	72.0	nM	PMID[463906]
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	74600.0	nM	PMID[463909]
NPT1083	Cell Line	A-375	Homo sapiens	IC50	=	72500.0	nM	PMID[463909]
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	63200.0	nM	PMID[463909]
NPT91	Cell Line	KB	Homo sapiens	IC50	=	57800.0	nM	PMID[463909]
NPT2307	Cell Line	769-P	Homo sapiens	IC50	=	48900.0	nM	PMID[463909]
NPT3460	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 3	Homo sapiens	IC50	=	800.0	nM	PMID[463910]
NPT3399	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	900.0	nM	PMID[463910]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	80.0	nM	PMID[463910]
NPT1681	Individual Protein	Dual specificty protein kinase CLK1	Homo sapiens	IC50	=	26.0	nM	PMID[463910]
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	68000.0	nM	PMID[463911]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	60000.0	nM	PMID[463911]
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	54000.0	nM	PMID[463911]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	46000.0	nM	PMID[463911]
NPT4264	Cell Line	Lewis lung carcinoma cell line		Inhibition	=	33.7	%	PMID[463911]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	2059.6	nM	PMID[463912]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	1636.0	nM	PMID[463913]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	4109.5	nM	PMID[463912]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	11885.6	nM	PMID[463914]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	11582.1	nM	PMID[463915]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	19952.6	nM	PMID[463893]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[463893]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	12995.3	nM	PMID[463915]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	9441.1	nM	PMID[463914]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	2310.9	nM	PMID[463913]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Ki	=	33.0	nM	PMID[463916]
NPT3274	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	Ki	=	166.0	nM	PMID[463916]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	33.0	nM	PMID[463918]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	19952.6	nM	PMID[463888]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	31622.8	nM	PMID[463891]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	7943.3	nM	PMID[463889]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	31622.8	nM	PMID[463890]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	11220.2	nM	PMID[463887]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	60.0	nM	PMID[463921]
NPT5027	Cell Line	Hs 683	Homo sapiens	IC50	=	37000.0	nM	PMID[463922]
NPT3459	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 4	Homo sapiens	IC50	=	74000.0	nM	PMID[463923]
NPT3399	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	2000.0	nM	PMID[463923]
NPT3274	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	IC50	=	166.0	nM	PMID[463923]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	33.0	nM	PMID[463923]
NPT3575	Individual Protein	Chitinase	Onchocerca volvulus	Ki	=	3780.0	nM	PMID[463924]
NPT3575	Individual Protein	Chitinase	Onchocerca volvulus	IC50	=	7060.0	nM	PMID[463924]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	80.0	nM	PMID[463925]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	53200.0	nM	PMID[463926]
NPT1681	Individual Protein	Dual specificty protein kinase CLK1	Homo sapiens	IC50	=	220.0	nM	PMID[463927]
NPT3399	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	3000.0	nM	PMID[463927]
NPT3274	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	IC50	=	180.0	nM	PMID[463927]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	130.0	nM	PMID[463927]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	400.0	nM	PMID[463927]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	85280.0	nM	PMID[463928]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	52560.0	nM	PMID[463928]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	70700.0	nM	PMID[463928]
NPT1681	Individual Protein	Dual specificty protein kinase CLK1	Homo sapiens	IC50	=	72.0	nM	PMID[463929]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	29.0	nM	PMID[463929]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	29.0	nM	PMID[463930]
NPT1681	Individual Protein	Dual specificty protein kinase CLK1	Homo sapiens	IC50	=	26.0	nM	PMID[463930]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	30.0	nM	PMID[463930]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	14000.0	nM	PMID[463931]
NPT407	Cell Line	COLO 205	Homo sapiens	IC50	=	8000.0	nM	PMID[463931]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	32000.0	nM	PMID[463931]
NPT3459	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 4	Homo sapiens	IC50	=	80000.0	nM	PMID[463932]
NPT3274	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	IC50	=	160.0	nM	PMID[463932]
NPT3460	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 3	Homo sapiens	IC50	=	410.0	nM	PMID[463932]
NPT3399	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	2000.0	nM	PMID[463932]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	33.0	nM	PMID[463932]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	7550.0	nM	PMID[463934]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	41.0	nM	PMID[463935]
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	12020.0	nM	PMID[463936]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	7760.0	nM	PMID[463936]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	16210.0	nM	PMID[463936]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	10780.0	nM	PMID[463936]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	8.81	nM	PMID[463937]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	56.0	nM	PMID[463937]
NPT3323	Individual Protein	Cell division cycle 2-like protein kinase 6	Homo sapiens	Activity	=	83.0	%	PMID[463937]
NPT3346	Individual Protein	Cyclin-dependent kinase 7	Homo sapiens	Activity	=	21.0	%	PMID[463937]
NPT3324	Individual Protein	Cell division protein kinase 8	Homo sapiens	Activity	=	55.0	%	PMID[463937]
NPT3397	Individual Protein	Cyclin-dependent kinase-like 5	Homo sapiens	Activity	=	100.0	%	PMID[463937]
NPT3334	Individual Protein	Citron Rho-interacting kinase	Homo sapiens	Activity	=	29.0	%	PMID[463937]
NPT1681	Individual Protein	Dual specificty protein kinase CLK1	Homo sapiens	Activity	=	0.35	%	PMID[463937]
NPT1682	Individual Protein	Dual specificity protein kinase CLK2	Homo sapiens	Activity	=	2.4	%	PMID[463937]
NPT3231	Individual Protein	Dual specificity protein kinase CLK4	Homo sapiens	Activity	=	13.0	%	PMID[463937]
NPT3168	Individual Protein	Casein kinase I alpha	Homo sapiens	Activity	=	15.0	%	PMID[463937]
NPT3266	Individual Protein	Casein kinase I delta	Homo sapiens	Activity	=	13.0	%	PMID[463937]
NPT3226	Individual Protein	Casein kinase I epsilon	Homo sapiens	Activity	=	1.7	%	PMID[463937]
NPT1685	Individual Protein	Casein kinase I gamma 2	Homo sapiens	Activity	=	19.0	%	PMID[463937]
NPT1598	Individual Protein	Casein kinase II alpha	Homo sapiens	Activity	=	11.0	%	PMID[463937]
NPT3273	Individual Protein	Casein kinase II alpha (prime)	Homo sapiens	Activity	=	23.0	%	PMID[463937]
NPT1721	Individual Protein	Death-associated protein kinase 1	Homo sapiens	Activity	=	78.0	%	PMID[463937]
NPT3236	Individual Protein	Death-associated protein kinase 2	Homo sapiens	Activity	=	72.0	%	PMID[463937]
NPT1687	Individual Protein	Death-associated protein kinase 3	Homo sapiens	Activity	=	69.0	%	PMID[463937]
NPT3230	Individual Protein	Serine/threonine-protein kinase 17B	Homo sapiens	Activity	=	73.0	%	PMID[463937]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Activity	=	0.0	%	PMID[463937]
NPT3274	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	Activity	=	6.1	%	PMID[463937]
NPT3399	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	Activity	=	3.2	%	PMID[463937]
NPT4093	Individual Protein	Serine/threonine-protein kinase haspin	Homo sapiens	Activity	=	2.0	%	PMID[463937]
NPT3444	Individual Protein	Homeodomain-interacting protein kinase 1	Homo sapiens	Activity	=	21.0	%	PMID[463937]
NPT3432	Individual Protein	Homeodomain-interacting protein kinase 2	Homo sapiens	Activity	=	8.6	%	PMID[463937]
NPT3409	Individual Protein	Homeodomain-interacting protein kinase 3	Homo sapiens	Activity	=	9.4	%	PMID[463937]
NPT3386	Individual Protein	Interleukin-1 receptor-associated kinase 1	Homo sapiens	Activity	=	17.0	%	PMID[463937]
NPT3288	Individual Protein	Interleukin-1 receptor-associated kinase 3	Homo sapiens	Activity	=	15.0	%	PMID[463937]
NPT3393	Individual Protein	PI4-kinase beta subunit	Homo sapiens	Activity	=	12.0	%	PMID[463937]
NPT1265	Individual Protein	Serine/threonine-protein kinase PIM1	Homo sapiens	Activity	=	45.0	%	PMID[463937]
NPT1700	Individual Protein	Serine/threonine-protein kinase PIM2	Homo sapiens	Activity	=	39.0	%	PMID[463937]
NPT3433	Individual Protein	Phosphatidylinositol-5-phosphate 4-kinase type-2 gamma	Homo sapiens	Activity	=	36.0	%	PMID[463937]
NPT3374	Individual Protein	Ribosomal protein S6 kinase alpha 4	Homo sapiens	Activity	=	40.0	%	PMID[463937]
NPT3355	Individual Protein	TGF-beta receptor type II	Homo sapiens	Activity	=	78.0	%	PMID[463937]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	FC	=	2.0	n.a.	PMID[463938]
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	55300.0	nM	PMID[463939]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	46700.0	nM	PMID[463939]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	51200.0	nM	PMID[463939]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	46700.0	nM	PMID[463940]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	51200.0	nM	PMID[463940]
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	55300.0	nM	PMID[463940]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	53200.0	nM	PMID[463940]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Activity	=	0.0	%	PMID[463941]
NPT3274	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	Activity	=	6.1	%	PMID[463941]
NPT3399	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	Activity	=	3.2	%	PMID[463941]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	8000.0	nM	PMID[463942]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	700.0	nM	PMID[463943]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	80.0	nM	PMID[463943]
NPT3399	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	900.0	nM	PMID[463943]
NPT3460	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 3	Homo sapiens	IC50	=	800.0	nM	PMID[463943]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	48.0	nM	PMID[463943]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Inhibition	>	60.0	%	PMID[463943]
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	47600.0	nM	PMID[463944]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	53600.0	nM	PMID[463944]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	43800.0	nM	PMID[463944]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	3520.0	nM	PMID[463945]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	3520.0	nM	PMID[463945]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	3520.0	nM	PMID[463945]
NPT2511	Cell Line	HGC-27	Homo sapiens	IC50	=	3520.0	nM	PMID[463945]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	27.0	nM	PMID[463946]
NPT261	Individual Protein	Monoamine oxidase A	Homo sapiens	Inhibition	=	95.0	%	PMID[463946]
NPT222	Individual Protein	Alpha-2a adrenergic receptor	Homo sapiens	Inhibition	=	59.0	%	PMID[463946]
NPT223	Individual Protein	Alpha-2b adrenergic receptor	Homo sapiens	Inhibition	=	32.0	%	PMID[463946]
NPT224	Individual Protein	Alpha-2c adrenergic receptor	Homo sapiens	Inhibition	=	45.0	%	PMID[463946]
NPT290	Individual Protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	Inhibition	=	23.0	%	PMID[463946]
NPT292	Individual Protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	Inhibition	=	75.0	%	PMID[463946]
NPT294	Individual Protein	Serotonin 6 (5-HT6) receptor	Homo sapiens	Inhibition	=	37.0	%	PMID[463946]
NPT1785	Individual Protein	Serotonin 7 (5-HT7) receptor	Homo sapiens	Inhibition	=	30.0	%	PMID[463946]
NPT228	Individual Protein	Norepinephrine transporter	Homo sapiens	Inhibition	=	86.0	%	PMID[463946]
NPT3346	Individual Protein	Cyclin-dependent kinase 7	Homo sapiens	Activity	=	21.0	%	PMID[463946]
NPT1681	Individual Protein	Dual specificty protein kinase CLK1	Homo sapiens	Activity	=	0.35	%	PMID[463946]
NPT1682	Individual Protein	Dual specificity protein kinase CLK2	Homo sapiens	Activity	=	2.4	%	PMID[463946]
NPT3231	Individual Protein	Dual specificity protein kinase CLK4	Homo sapiens	Activity	=	13.0	%	PMID[463946]
NPT3168	Individual Protein	Casein kinase I alpha	Homo sapiens	Activity	=	15.0	%	PMID[463946]
NPT3266	Individual Protein	Casein kinase I delta	Homo sapiens	Activity	=	13.0	%	PMID[463946]
NPT3226	Individual Protein	Casein kinase I epsilon	Homo sapiens	Activity	=	1.7	%	PMID[463946]
NPT1685	Individual Protein	Casein kinase I gamma 2	Homo sapiens	Activity	=	19.0	%	PMID[463946]
NPT1598	Individual Protein	Casein kinase II alpha	Homo sapiens	Activity	=	11.0	%	PMID[463946]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Activity	=	0.0	%	PMID[463946]
NPT3274	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	Activity	=	6.1	%	PMID[463946]
NPT3399	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	Activity	=	3.2	%	PMID[463946]
NPT4093	Individual Protein	Serine/threonine-protein kinase haspin	Homo sapiens	Activity	=	2.0	%	PMID[463946]
NPT3432	Individual Protein	Homeodomain-interacting protein kinase 2	Homo sapiens	Activity	=	8.6	%	PMID[463946]
NPT3409	Individual Protein	Homeodomain-interacting protein kinase 3	Homo sapiens	Activity	=	9.4	%	PMID[463946]
NPT3386	Individual Protein	Interleukin-1 receptor-associated kinase 1	Homo sapiens	Activity	=	17.0	%	PMID[463946]
NPT3288	Individual Protein	Interleukin-1 receptor-associated kinase 3	Homo sapiens	Activity	=	15.0	%	PMID[463946]
NPT1445	Individual Protein	PI3-kinase p110-gamma subunit	Homo sapiens	Activity	=	49.0	%	PMID[463946]
NPT3393	Individual Protein	PI4-kinase beta subunit	Homo sapiens	Activity	=	12.0	%	PMID[463946]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	53600.0	nM	PMID[463947]
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	47600.0	nM	PMID[463947]
NPT181	Cell Line	Bel-7402	Homo sapiens	Activity	=	36.1	%	PMID[463947]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	250000.0	nM	PMID[463948]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	9660.0	nM	PMID[463949]
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	9630.0	nM	PMID[463949]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	5890.0	nM	PMID[463949]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	68330.0	nM	PMID[463951]
NPT515	Cell Line	SGC-7901	Homo sapiens	IC50	=	40820.0	nM	PMID[463951]
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	59440.0	nM	PMID[463951]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	42250.0	nM	PMID[463951]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	5080.0	nM	PMID[463952]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	GI50	=	1950.0	nM	PMID[463952]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	GI50	=	1840.0	nM	PMID[463952]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	GI50	=	1220.0	nM	PMID[463952]
NPT591	Individual Protein	Glycogen synthase kinase-3 beta	Homo sapiens	IC50	>	50000.0	nM	PMID[463953]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	41800.0	nM	PMID[463954]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	49960.0	nM	PMID[463954]
NPT139	Cell Line	HT-29	Homo sapiens	Activity	=	20.9	%	PMID[463954]
NPT3114	Individual Protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	21.83	nM	PMID[463957]
NPT3274	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	IC50	=	57.4	nM	PMID[463957]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	22000.0	nM	PMID[463871]
NPT2	Others	Unspecified		Ki	=	49.0	nM	PMID[463872]
NPT92	Individual Protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[463876]
NPT973	Individual Protein	Serotonin 1b (5-HT1b) receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[463876]
NPT974	Individual Protein	Serotonin 1d (5-HT1d) receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[463876]
NPT1783	Protein Complex	Serotonin 3 (5-HT3) receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[463876]
NPT1786	Protein Family	Dopamine receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[463876]
NPT805	Protein Complex	GABA-A receptor; anion channel	Rattus norvegicus	Ki	>	10000.0	nM	PMID[463876]
NPT1787	Protein Family	Metabotropic glutamate receptor	Rattus norvegicus	Ki	>	10000.0	nM	PMID[463876]
NPT1302	Protein Family	Muscarinic acetylcholine receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[463876]
NPT1570	Protein Complex	Cyclin-dependent kinase 1/cyclin B	Homo sapiens	IC50	=	18000.0	nM	PMID[463877]
NPT3814	Protein Complex	Cyclin-dependent kinase 2/cyclin A	Homo sapiens	IC50	=	35000.0	nM	PMID[463877]
NPT1509	Protein Complex	Cyclin-dependent kinase 5/CDK5 activator 1	Homo sapiens	IC50	=	21000.0	nM	PMID[463877]
NPT316	Protein Family	Protein kinase C (PKC)	Homo sapiens	IC50	>	250000.0	nM	PMID[463877]
NPT2	Others	Unspecified		IC50	>	250000.0	nM	PMID[463877]
NPT35	Others	n.a.		pKa	=	7.5	n.a.	PMID[463878]
NPT35	Others	n.a.		LogP	=	3.56	n.a.	PMID[463878]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	520.0	nM	PMID[463879]
NPT27	Others	Unspecified		Ratio IC50/EC50	=	50.8	uM	PMID[463879]
NPT991	Individual Protein	Trypanothione reductase	Trypanosoma cruzi	Inhibition	=	11.0	%	PMID[463881]
NPT2	Others	Unspecified		Activity	=	85.0	%	PMID[463882]
NPT728	Individual Protein	Serine/threonine-protein kinase AKT	Homo sapiens	Activity	=	101.0	%	PMID[463882]
NPT2	Others	Unspecified		Activity	=	72.0	%	PMID[463882]
NPT3814	Protein Complex	Cyclin-dependent kinase 2/cyclin A	Homo sapiens	Activity	=	86.0	%	PMID[463882]
NPT1609	Protein Complex	Casein kinase II	Homo sapiens	Activity	=	68.0	%	PMID[463882]
NPT981	Individual Protein	Inhibitor of nuclear factor kappa B kinase beta subunit	Homo sapiens	Activity	=	73.0	%	PMID[463882]
NPT831	Individual Protein	Serine/threonine-protein kinase PLK1	Homo sapiens	Activity	=	97.0	%	PMID[463882]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	>	130000.0	nM	PMID[463884]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	50.1	nM	PMID[463885]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	28.0	nM	PMID[463885]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	182.4	nM	PMID[463885]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	>=	70.0	%	PMID[463885]
NPT2	Others	Unspecified		Potency	=	31622.8	nM	PMID[463889]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	3548.1	nM	PMID[463891]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	3162.3	nM	PMID[463887]
NPT791	Individual Protein	Cruzipain	Trypanosoma cruzi	Potency	=	39810.7	nM	PMID[463888]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	8912.5	nM	PMID[463887]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	5623.4	nM	PMID[463891]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	31622.8	nM	PMID[463888]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	28183.8	nM	PMID[463890]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	11220.2	nM	PMID[463889]
NPT2	Others	Unspecified		Potency	=	19952.6	nM	PMID[463889]
NPT2	Others	Unspecified		Potency	=	281.8	nM	PMID[463889]
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[463893]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	56234.1	nM	PMID[463893]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	130000.0	nM	PMID[463898]
NPT2	Others	Unspecified		Ratio IC50	=	50.0	n.a.	PMID[463901]
NPT2	Others	Unspecified		Ratio	=	0.3	n.a.	PMID[463905]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	32000.0	nM	PMID[463905]
NPT2	Others	Unspecified		IC50	>=	10000.0	nM	PMID[463906]
NPT2	Others	Unspecified		IC50	>	10000.0	nM	PMID[463906]
NPT22078	PROTEIN FAMILY	Glycogen synthase kinase-3	Sus scrofa	IC50	=	19000.0	nM	PMID[463906]
NPT676	Individual Protein	Glycogen synthase kinase-3 alpha	Homo sapiens	IC50	>	10000.0	nM	PMID[463906]
NPT84	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Rattus norvegicus	IC50	=	34.0	nM	PMID[463906]
NPT84	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Rattus norvegicus	IC50	=	56.0	nM	PMID[463906]
NPT2	Others	Unspecified		IC50	=	1800.0	nM	PMID[463906]
NPT4092	Protein Complex	CDK9/cyclin T1	Homo sapiens	IC50	=	720.0	nM	PMID[463906]
NPT4090	Protein Complex	Cyclin-dependent kinase 7/ cyclin H	Homo sapiens	IC50	>	10000.0	nM	PMID[463906]
NPT1509	Protein Complex	Cyclin-dependent kinase 5/CDK5 activator 1	Homo sapiens	IC50	=	8000.0	nM	PMID[463906]
NPT3814	Protein Complex	Cyclin-dependent kinase 2/cyclin A	Homo sapiens	IC50	>	30000.0	nM	PMID[463906]
NPT2	Others	Unspecified		IC50	=	18000.0	nM	PMID[463906]
NPT1327	Organism	Lipaphis erysimi	Lipaphis erysimi	mortality	=	49.62	%	PMID[463907]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Imax	=	40.31	%	PMID[463907]
NPT117	Organism	Echinochloa crus-galli	Echinochloa crus-galli	GI	=	10.82	%	PMID[463908]
NPT117	Organism	Echinochloa crus-galli	Echinochloa crus-galli	GI	=	32.49	%	PMID[463908]
NPT4348	Organism	Brassica rapa subsp. campestris	Brassica rapa subsp. campestris	GI	=	20.16	%	PMID[463908]
NPT4348	Organism	Brassica rapa subsp. campestris	Brassica rapa subsp. campestris	GI	=	53.71	%	PMID[463908]
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	59.0	mg.kg-1	PMID[463909]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	34.1	%	PMID[463909]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	15.3	%	PMID[463909]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	8.5	%	PMID[463909]
NPT84	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Rattus norvegicus	IC50	=	29.0	nM	PMID[463910]
NPT2	Others	Unspecified		IC50	=	1500.0	nM	PMID[463910]
NPT22078	PROTEIN FAMILY	Glycogen synthase kinase-3	Sus scrofa	IC50	>	10000.0	nM	PMID[463910]
NPT1509	Protein Complex	Cyclin-dependent kinase 5/CDK5 activator 1	Homo sapiens	IC50	>	10000.0	nM	PMID[463910]
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	59.0	mg.kg-1	PMID[463911]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Inhibition	=	30.8	%	PMID[463911]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	105.32	%	PMID[463917]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	101.75	%	PMID[463917]
NPT2	Others	Unspecified		Selectivity ratio	=	1.35	n.a.	PMID[463918]
NPT2	Others	Unspecified		Selectivity ratio	=	1.42	n.a.	PMID[463918]
NPT2	Others	Unspecified		Potency	n.a.	22387.2	nM	PMID[463913]
NPT2	Others	Unspecified		Potency	n.a.	11220.2	nM	PMID[463893]
NPT2	Others	Unspecified		Potency	n.a.	35481.3	nM	PMID[463912]
NPT2	Others	Unspecified		Potency	n.a.	5011.9	nM	PMID[463887]
NPT2	Others	Unspecified		Potency	n.a.	35481.3	nM	PMID[463915]
NPT2	Others	Unspecified		Potency	n.a.	12589.3	nM	PMID[463913]
NPT2	Others	Unspecified		Potency	n.a.	22387.2	nM	PMID[463914]
NPT35	Others	n.a.		LogD7.4	n.a.	2.9	n.a.	PMID[463919]
NPT35	Others	n.a.		Solubility	n.a.	55000.0	nM	PMID[463919]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	230.0	nM	PMID[463920]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	3700.0	nM	PMID[463920]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	3700.0	nM	PMID[463920]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	230.0	nM	PMID[463920]
NPT1018	Organism	Trypanosoma brucei	Trypanosoma brucei	IC50	=	74000.0	nM	PMID[463920]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	74000.0	nM	PMID[463920]
NPT1509	Protein Complex	Cyclin-dependent kinase 5/CDK5 activator 1	Homo sapiens	IC50	=	8000.0	nM	PMID[463921]
NPT1572	Protein Family	Glycogen synthase kinase-3	Homo sapiens	IC50	>	10000.0	nM	PMID[463921]
NPT2	Others	Unspecified		Potency	n.a.	31622.8	nM	PMID[463913]
NPT3576	Organism	Onchocerca volvulus	Onchocerca volvulus	Inhibition	=	57.0	%	PMID[463924]
NPT530	Organism	Caenorhabditis elegans	Caenorhabditis elegans	Drug uptake	=	0.052	nmol/mg	PMID[463924]
NPT664	Protein Family	Histone deacetylase	Homo sapiens	IC50	>	10000.0	nM	PMID[463926]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	46700.0	nM	PMID[463926]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	42800.0	nM	PMID[463926]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	7200.0	nM	PMID[463927]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	70360.0	nM	PMID[463928]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	62450.0	nM	PMID[463928]
NPT1572	Protein Family	Glycogen synthase kinase-3	Homo sapiens	IC50	>	10000.0	nM	PMID[463929]
NPT24168	PROTEIN COMPLEX	Casein kinase I delta/epsilon	Homo sapiens	IC50	=	1500.0	nM	PMID[463929]
NPT2	Others	Unspecified		IC50	=	1500.0	nM	PMID[463930]
NPT1509	Protein Complex	Cyclin-dependent kinase 5/CDK5 activator 1	Homo sapiens	IC50	>	10000.0	nM	PMID[463930]
NPT22078	PROTEIN FAMILY	Glycogen synthase kinase-3	Sus scrofa	IC50	>	10000.0	nM	PMID[463930]
NPT22078	PROTEIN FAMILY	Glycogen synthase kinase-3	Sus scrofa	IC50	<	10000.0	nM	PMID[463933]
NPT4158	Protein Complex	CDK2/Cyclin A	Homo sapiens	IC50	<	10000.0	nM	PMID[463933]
NPT2	Others	Unspecified		IC50	<	10000.0	nM	PMID[463933]
NPT24177	SINGLE PROTEIN	Phosphatidylinositol 3-kinase catalytic subunit type 3	Homo sapiens	Activity	=	13.0	%	PMID[463937]
NPT684	Individual Protein	Histone deacetylase 1	Homo sapiens	IC50	>	1000.0	nM	PMID[463939]
NPT664	Protein Family	Histone deacetylase	Homo sapiens	IC50	>	10000.0	nM	PMID[463940]
NPT1881	Uncleic Acid	Calf thymus DNA	Bos taurus	Activity	=	320.0	nm	PMID[463940]
NPT684	Individual Protein	Histone deacetylase 1	Homo sapiens	IC50	>	1000.0	nM	PMID[463944]
NPT23193	CELL-LINE	Bel7402/5-FU	Homo sapiens	Activity	=	17.12	%	PMID[463944]
NPT23193	CELL-LINE	Bel7402/5-FU	Homo sapiens	Activity	=	6.24	%	PMID[463944]
NPT23193	CELL-LINE	Bel7402/5-FU	Homo sapiens	Activity	=	2.68	%	PMID[463944]
NPT23193	CELL-LINE	Bel7402/5-FU	Homo sapiens	Activity	=	73.96	%	PMID[463944]
NPT2	Others	Unspecified		Emax	=	10.0	uM	PMID[463946]
NPT27	Others	Unspecified		BPR	=	9.0	n.a.	PMID[463946]
NPT32	Organism	Mus musculus	Mus musculus	MED	=	6.0	mg kg-1	PMID[463946]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	2.0	n.a.	PMID[463946]
NPT24177	SINGLE PROTEIN	Phosphatidylinositol 3-kinase catalytic subunit type 3	Homo sapiens	Activity	=	13.0	%	PMID[463946]
NPT684	Individual Protein	Histone deacetylase 1	Homo sapiens	IC50	>	1000.0	nM	PMID[463947]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	8250.0	nM	PMID[463948]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	>	27700.0	nM	PMID[463948]
NPT2	Others	Unspecified		Ratio IC50	=	30.0	n.a.	PMID[463948]
NPT664	Protein Family	Histone deacetylase	Homo sapiens	IC50	>	10000.0	nM	PMID[463950]
NPT24179	CELL-LINE	MDCK-II	Canis lupus familiaris	GI50	=	2420.0	nM	PMID[463952]
NPT24179	CELL-LINE	MDCK-II	Canis lupus familiaris	GI50	=	2300.0	nM	PMID[463952]
NPT2	Others	Unspecified		Ratio	=	2.0	n.a.	PMID[463952]
NPT24180	CELL-LINE	Pancreatic beta cells	n.a.	EC50	=	7480.0	nM	PMID[463953]
NPT24180	CELL-LINE	Pancreatic beta cells	n.a.	Efficacy	=	60.0	%	PMID[463953]
NPT2	Others	Unspecified		IC50	=	47800.0	nM	PMID[463954]
NPT2	Others	Unspecified		IC50	>	50000.0	nM	PMID[463954]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	PMID[463955]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	PMID[463955]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	3700.0	nM	PMID[463956]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC232727 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	771
0.1-0.2	6147
0.2-0.3	11237
0.3-0.4	13054
0.4-0.5	6645
0.5-0.6	2464
0.6-0.7	1741
0.7-0.8	532
0.8-0.85	66
0.85-0.9	23
0.9-0.95	11
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.957	High Similarity	NPC123976
0.957	High Similarity	NPC167860
0.9399	High Similarity	NPC176538
0.9301	High Similarity	NPC285558
0.9189	High Similarity	NPC19872
0.9175	High Similarity	NPC193267
0.9175	High Similarity	NPC213530
0.9082	High Similarity	NPC60621
0.9043	High Similarity	NPC476138
0.9043	High Similarity	NPC245816
0.899	High Similarity	NPC122436
0.8944	High Similarity	NPC84478
0.8906	High Similarity	NPC174758
0.8889	High Similarity	NPC310118
0.8883	High Similarity	NPC121772
0.8871	High Similarity	NPC13880
0.8808	High Similarity	NPC185782
0.875	High Similarity	NPC296527
0.8725	High Similarity	NPC260434
0.8703	High Similarity	NPC76748
0.8684	High Similarity	NPC315957
0.868	High Similarity	NPC470549
0.8673	High Similarity	NPC26679
0.867	High Similarity	NPC110151
0.8656	High Similarity	NPC92111
0.8636	High Similarity	NPC274982
0.8636	High Similarity	NPC170114
0.8634	High Similarity	NPC284678
0.8624	High Similarity	NPC267928
0.8615	High Similarity	NPC174672
0.8586	High Similarity	NPC329747
0.8564	High Similarity	NPC307963
0.8543	High Similarity	NPC470799
0.8543	High Similarity	NPC8022
0.8535	High Similarity	NPC476287
0.8517	High Similarity	NPC235685
0.8511	High Similarity	NPC324149
0.8495	Intermediate Similarity	NPC46580
0.8476	Intermediate Similarity	NPC101350
0.8474	Intermediate Similarity	NPC251090
0.8454	Intermediate Similarity	NPC223427
0.8434	Intermediate Similarity	NPC208284
0.8392	Intermediate Similarity	NPC316981
0.8384	Intermediate Similarity	NPC11464
0.8378	Intermediate Similarity	NPC176127
0.8376	Intermediate Similarity	NPC82548
0.8357	Intermediate Similarity	NPC314954
0.8342	Intermediate Similarity	NPC476167
0.8325	Intermediate Similarity	NPC469554
0.8325	Intermediate Similarity	NPC292958
0.8325	Intermediate Similarity	NPC131017
0.8316	Intermediate Similarity	NPC470500
0.8316	Intermediate Similarity	NPC475070
0.829	Intermediate Similarity	NPC192315
0.8283	Intermediate Similarity	NPC475910
0.8261	Intermediate Similarity	NPC96890
0.8259	Intermediate Similarity	NPC469592
0.8259	Intermediate Similarity	NPC471080
0.8238	Intermediate Similarity	NPC70956
0.8238	Intermediate Similarity	NPC243834
0.8238	Intermediate Similarity	NPC101543
0.8216	Intermediate Similarity	NPC72980
0.8208	Intermediate Similarity	NPC295228
0.82	Intermediate Similarity	NPC5145
0.8196	Intermediate Similarity	NPC72211
0.8191	Intermediate Similarity	NPC287208
0.8187	Intermediate Similarity	NPC70259
0.8182	Intermediate Similarity	NPC48938
0.8173	Intermediate Similarity	NPC53144
0.8168	Intermediate Similarity	NPC266931
0.8165	Intermediate Similarity	NPC63971
0.8165	Intermediate Similarity	NPC91868
0.8137	Intermediate Similarity	NPC305984
0.8135	Intermediate Similarity	NPC43787
0.8135	Intermediate Similarity	NPC205934
0.8098	Intermediate Similarity	NPC469594
0.8086	Intermediate Similarity	NPC153467
0.8083	Intermediate Similarity	NPC106937
0.8061	Intermediate Similarity	NPC287437
0.8042	Intermediate Similarity	NPC204717
0.8031	Intermediate Similarity	NPC99666
0.803	Intermediate Similarity	NPC199277
0.803	Intermediate Similarity	NPC135887
0.802	Intermediate Similarity	NPC329793
0.802	Intermediate Similarity	NPC234197
0.801	Intermediate Similarity	NPC476465
0.8	Intermediate Similarity	NPC242209
0.8	Intermediate Similarity	NPC314002
0.799	Intermediate Similarity	NPC162484
0.799	Intermediate Similarity	NPC84853
0.7989	Intermediate Similarity	NPC476518
0.7989	Intermediate Similarity	NPC220765
0.798	Intermediate Similarity	NPC476044
0.798	Intermediate Similarity	NPC267423
0.7958	Intermediate Similarity	NPC171171
0.7946	Intermediate Similarity	NPC121658
0.7946	Intermediate Similarity	NPC14651
0.794	Intermediate Similarity	NPC295898
0.794	Intermediate Similarity	NPC475085
0.794	Intermediate Similarity	NPC475112
0.794	Intermediate Similarity	NPC291535
0.7931	Intermediate Similarity	NPC85273
0.7923	Intermediate Similarity	NPC473041
0.7923	Intermediate Similarity	NPC303658
0.7913	Intermediate Similarity	NPC152768
0.7913	Intermediate Similarity	NPC148183
0.7912	Intermediate Similarity	NPC177404
0.7903	Intermediate Similarity	NPC111624
0.7902	Intermediate Similarity	NPC162530
0.79	Intermediate Similarity	NPC200836
0.7897	Intermediate Similarity	NPC198673
0.7895	Intermediate Similarity	NPC212535
0.7882	Intermediate Similarity	NPC469589
0.7877	Intermediate Similarity	NPC26872
0.7876	Intermediate Similarity	NPC242928
0.7874	Intermediate Similarity	NPC304926
0.7874	Intermediate Similarity	NPC476041
0.7871	Intermediate Similarity	NPC193777
0.7871	Intermediate Similarity	NPC249583
0.7871	Intermediate Similarity	NPC4687
0.7867	Intermediate Similarity	NPC21638
0.7857	Intermediate Similarity	NPC326634
0.7846	Intermediate Similarity	NPC195268
0.7846	Intermediate Similarity	NPC133140
0.7845	Intermediate Similarity	NPC26850
0.7842	Intermediate Similarity	NPC161887
0.784	Intermediate Similarity	NPC471762
0.783	Intermediate Similarity	NPC227908
0.7822	Intermediate Similarity	NPC470164
0.7822	Intermediate Similarity	NPC476106
0.7822	Intermediate Similarity	NPC323345
0.7812	Intermediate Similarity	NPC94943
0.7811	Intermediate Similarity	NPC475774
0.7807	Intermediate Similarity	NPC474409
0.7798	Intermediate Similarity	NPC30540
0.7789	Intermediate Similarity	NPC18487
0.7778	Intermediate Similarity	NPC184964
0.7772	Intermediate Similarity	NPC16452
0.7772	Intermediate Similarity	NPC36229
0.7772	Intermediate Similarity	NPC476581
0.7767	Intermediate Similarity	NPC264176
0.7767	Intermediate Similarity	NPC118940
0.7762	Intermediate Similarity	NPC86078
0.7762	Intermediate Similarity	NPC477533
0.776	Intermediate Similarity	NPC190007
0.7753	Intermediate Similarity	NPC179787
0.7753	Intermediate Similarity	NPC201380
0.775	Intermediate Similarity	NPC477019
0.7749	Intermediate Similarity	NPC474798
0.7745	Intermediate Similarity	NPC266249
0.7744	Intermediate Similarity	NPC134079
0.7739	Intermediate Similarity	NPC239954
0.7739	Intermediate Similarity	NPC168911
0.7727	Intermediate Similarity	NPC194967
0.7727	Intermediate Similarity	NPC99891
0.7725	Intermediate Similarity	NPC224764
0.7718	Intermediate Similarity	NPC87413
0.7714	Intermediate Similarity	NPC17565
0.771	Intermediate Similarity	NPC473185
0.7709	Intermediate Similarity	NPC321911
0.7707	Intermediate Similarity	NPC201697
0.77	Intermediate Similarity	NPC4071
0.77	Intermediate Similarity	NPC476582
0.77	Intermediate Similarity	NPC476578
0.77	Intermediate Similarity	NPC187558
0.7697	Intermediate Similarity	NPC63545
0.7689	Intermediate Similarity	NPC470501
0.7689	Intermediate Similarity	NPC280272
0.7688	Intermediate Similarity	NPC77555
0.7682	Intermediate Similarity	NPC477861
0.7681	Intermediate Similarity	NPC310211
0.7681	Intermediate Similarity	NPC94157
0.7681	Intermediate Similarity	NPC202768
0.7681	Intermediate Similarity	NPC296482
0.7681	Intermediate Similarity	NPC308137
0.7681	Intermediate Similarity	NPC53069
0.7678	Intermediate Similarity	NPC323969
0.7674	Intermediate Similarity	NPC66777
0.7673	Intermediate Similarity	NPC473761
0.7673	Intermediate Similarity	NPC211813
0.767	Intermediate Similarity	NPC123839
0.767	Intermediate Similarity	NPC471304
0.7668	Intermediate Similarity	NPC62069
0.7667	Intermediate Similarity	NPC264285
0.7663	Intermediate Similarity	NPC131718
0.7661	Intermediate Similarity	NPC182222
0.7656	Intermediate Similarity	NPC219963
0.7656	Intermediate Similarity	NPC314394
0.7656	Intermediate Similarity	NPC266551
0.7654	Intermediate Similarity	NPC469811
0.7647	Intermediate Similarity	NPC148889
0.7644	Intermediate Similarity	NPC42979
0.7644	Intermediate Similarity	NPC26543
0.7642	Intermediate Similarity	NPC470502
0.763	Intermediate Similarity	NPC473179
0.7624	Intermediate Similarity	NPC31930
0.7619	Intermediate Similarity	NPC27041
0.7615	Intermediate Similarity	NPC180504
0.7612	Intermediate Similarity	NPC128823
0.761	Intermediate Similarity	NPC313189

Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC232727 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	395
0.1-0.2	700
0.2-0.3	742
0.3-0.4	1694
0.4-0.5	2362
0.5-0.6	2062
0.6-0.7	979
0.7-0.8	204
0.8-0.85	8
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8698	High Similarity	NPD4795	Phase 2
0.8684	High Similarity	NPD1739	Approved
0.8684	High Similarity	NPD1740	Approved
0.8663	High Similarity	NPD1304	Clinical (unspecified phase)
0.8564	High Similarity	NPD1038	Approved
0.8564	High Similarity	NPD5658	Approved
0.8263	Intermediate Similarity	NPD2921	Clinical (unspecified phase)
0.8232	Intermediate Similarity	NPD1392	Approved
0.8154	Intermediate Similarity	NPD3825	Phase 3
0.8113	Intermediate Similarity	NPD7558	Phase 2
0.8083	Intermediate Similarity	NPD802	Phase 2
0.8061	Intermediate Similarity	NPD4118	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.8041	Intermediate Similarity	NPD3324	Clinical (unspecified phase)
0.801	Intermediate Similarity	NPD2189	Approved
0.801	Intermediate Similarity	NPD2187	Approved
0.8	Intermediate Similarity	NPD5612	Discontinued
0.8	Intermediate Similarity	NPD3003	Approved
0.7964	Intermediate Similarity	NPD5482	Discontinued
0.7892	Intermediate Similarity	NPD5066	Phase 2
0.7892	Intermediate Similarity	NPD5067	Phase 2
0.7879	Intermediate Similarity	NPD1768	Approved
0.7868	Intermediate Similarity	NPD7948	Phase 1
0.7864	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.7846	Intermediate Similarity	NPD3922	Approved
0.7846	Intermediate Similarity	NPD3923	Approved
0.7846	Intermediate Similarity	NPD3921	Approved
0.7846	Intermediate Similarity	NPD3924	Approved
0.7806	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7804	Intermediate Similarity	NPD8512	Phase 3
0.7789	Intermediate Similarity	NPD4548	Discontinued
0.7778	Intermediate Similarity	NPD6140	Clinical (unspecified phase)
0.7762	Intermediate Similarity	NPD6242	Discontinued
0.7757	Intermediate Similarity	NPD5559	Phase 2
0.7754	Intermediate Similarity	NPD1078	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD6872	Clinical (unspecified phase)
0.7729	Intermediate Similarity	NPD1322	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD7194	Discontinued
0.7696	Intermediate Similarity	NPD2471	Approved
0.7696	Intermediate Similarity	NPD2472	Approved
0.7692	Intermediate Similarity	NPD5902	Approved
0.7692	Intermediate Similarity	NPD5903	Approved
0.7685	Intermediate Similarity	NPD3397	Phase 2
0.7681	Intermediate Similarity	NPD3816	Phase 1
0.7681	Intermediate Similarity	NPD3815	Phase 1
0.7677	Intermediate Similarity	NPD6861	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD6569	Phase 2
0.7656	Intermediate Similarity	NPD7414	Clinical (unspecified phase)
0.7653	Intermediate Similarity	NPD6306	Phase 2
0.7647	Intermediate Similarity	NPD8403	Phase 1
0.763	Intermediate Similarity	NPD3402	Phase 1
0.7629	Intermediate Similarity	NPD4889	Approved
0.7613	Intermediate Similarity	NPD6473	Phase 1
0.7594	Intermediate Similarity	NPD5930	Phase 3
0.7588	Intermediate Similarity	NPD4418	Discontinued
0.7579	Intermediate Similarity	NPD5065	Approved
0.7578	Intermediate Similarity	NPD7068	Approved
0.7578	Intermediate Similarity	NPD4440	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD7067	Approved
0.7565	Intermediate Similarity	NPD4204	Approved
0.7565	Intermediate Similarity	NPD4203	Approved
0.7558	Intermediate Similarity	NPD6968	Phase 2
0.7558	Intermediate Similarity	NPD6969	Phase 2
0.7554	Intermediate Similarity	NPD5450	Discontinued
0.7535	Intermediate Similarity	NPD1258	Discontinued
0.7534	Intermediate Similarity	NPD6494	Phase 2
0.7524	Intermediate Similarity	NPD7222	Phase 2
0.7487	Intermediate Similarity	NPD4372	Phase 1
0.7477	Intermediate Similarity	NPD7729	Clinical (unspecified phase)
0.7476	Intermediate Similarity	NPD5530	Phase 1
0.7476	Intermediate Similarity	NPD5601	Phase 2
0.7474	Intermediate Similarity	NPD3386	Phase 2
0.7466	Intermediate Similarity	NPD1259	Discontinued
0.7461	Intermediate Similarity	NPD1620	Clinical (unspecified phase)
0.7445	Intermediate Similarity	NPD4558	Phase 2
0.7426	Intermediate Similarity	NPD1622	Discontinued
0.7423	Intermediate Similarity	NPD2601	Approved
0.7423	Intermediate Similarity	NPD2600	Approved
0.7423	Intermediate Similarity	NPD2599	Approved
0.7422	Intermediate Similarity	NPD5802	Phase 2
0.7421	Intermediate Similarity	NPD6963	Approved
0.7421	Intermediate Similarity	NPD6964	Approved
0.7418	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD5632	Approved
0.7418	Intermediate Similarity	NPD6985	Discontinued
0.7413	Intermediate Similarity	NPD3395	Approved
0.7413	Intermediate Similarity	NPD3396	Approved
0.7411	Intermediate Similarity	NPD5256	Discontinued
0.7409	Intermediate Similarity	NPD4885	Approved
0.7409	Intermediate Similarity	NPD4072	Approved
0.7409	Intermediate Similarity	NPD4071	Approved
0.7407	Intermediate Similarity	NPD425	Approved
0.7407	Intermediate Similarity	NPD424	Approved
0.7402	Intermediate Similarity	NPD484	Approved
0.7383	Intermediate Similarity	NPD3763	Approved
0.7381	Intermediate Similarity	NPD3570	Phase 2
0.7381	Intermediate Similarity	NPD949	Phase 1
0.738	Intermediate Similarity	NPD9705	Discontinued
0.738	Intermediate Similarity	NPD112	Approved
0.7376	Intermediate Similarity	NPD3478	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD3477	Phase 2
0.7374	Intermediate Similarity	NPD6257	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD1033	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD1034	Phase 3
0.7371	Intermediate Similarity	NPD3920	Phase 2
0.7368	Intermediate Similarity	NPD2125	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD1856	Discontinued
0.7356	Intermediate Similarity	NPD7453	Approved
0.7356	Intermediate Similarity	NPD7452	Approved
0.7354	Intermediate Similarity	NPD2782	Approved
0.7354	Intermediate Similarity	NPD2780	Approved
0.735	Intermediate Similarity	NPD5913	Phase 3
0.735	Intermediate Similarity	NPD5912	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD3330	Phase 1
0.7343	Intermediate Similarity	NPD4039	Approved
0.7343	Intermediate Similarity	NPD4036	Approved
0.7343	Intermediate Similarity	NPD4034	Approved
0.7343	Intermediate Similarity	NPD4038	Approved
0.7343	Intermediate Similarity	NPD31	Approved
0.7343	Intermediate Similarity	NPD4037	Approved
0.7343	Intermediate Similarity	NPD4122	Approved
0.7343	Intermediate Similarity	NPD32	Approved
0.7343	Intermediate Similarity	NPD4033	Approved
0.7343	Intermediate Similarity	NPD4035	Approved
0.734	Intermediate Similarity	NPD2952	Discontinued
0.7339	Intermediate Similarity	NPD7426	Phase 1
0.7339	Intermediate Similarity	NPD7676	Clinical (unspecified phase)
0.7339	Intermediate Similarity	NPD7675	Phase 3
0.7339	Intermediate Similarity	NPD7674	Phase 3
0.7337	Intermediate Similarity	NPD4021	Phase 2
0.7336	Intermediate Similarity	NPD6244	Phase 3
0.7336	Intermediate Similarity	NPD6243	Phase 3
0.7333	Intermediate Similarity	NPD6790	Phase 1
0.7321	Intermediate Similarity	NPD5863	Clinical (unspecified phase)
0.7313	Intermediate Similarity	NPD6230	Discontinued
0.7308	Intermediate Similarity	NPD3932	Clinical (unspecified phase)
0.7306	Intermediate Similarity	NPD1923	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD3939	Suspended
0.7299	Intermediate Similarity	NPD4131	Phase 3
0.7294	Intermediate Similarity	NPD3938	Phase 1
0.7285	Intermediate Similarity	NPD2062	Phase 2
0.7284	Intermediate Similarity	NPD8442	Discontinued
0.7281	Intermediate Similarity	NPD1954	Phase 1
0.7281	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD4551	Phase 2
0.7277	Intermediate Similarity	NPD2781	Approved
0.7273	Intermediate Similarity	NPD6344	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7424	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3930	Clinical (unspecified phase)
0.7269	Intermediate Similarity	NPD6573	Phase 3
0.7269	Intermediate Similarity	NPD6572	Phase 2
0.7264	Intermediate Similarity	NPD7069	Discontinued
0.7264	Intermediate Similarity	NPD2334	Discontinued
0.726	Intermediate Similarity	NPD7603	Discontinued
0.7257	Intermediate Similarity	NPD3343	Phase 3
0.7255	Intermediate Similarity	NPD6769	Clinical (unspecified phase)
0.7245	Intermediate Similarity	NPD6595	Phase 3
0.7243	Intermediate Similarity	NPD6803	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD4926	Clinical (unspecified phase)
0.724	Intermediate Similarity	NPD1326	Approved
0.724	Intermediate Similarity	NPD1325	Approved
0.724	Intermediate Similarity	NPD565	Phase 2
0.7238	Intermediate Similarity	NPD5528	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD5529	Phase 1
0.7236	Intermediate Similarity	NPD4919	Phase 3
0.7236	Intermediate Similarity	NPD4920	Clinical (unspecified phase)
0.7236	Intermediate Similarity	NPD4921	Phase 3
0.7236	Intermediate Similarity	NPD4375	Approved
0.7231	Intermediate Similarity	NPD1032	Phase 2
0.7231	Intermediate Similarity	NPD5751	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD4875	Phase 3
0.7225	Intermediate Similarity	NPD4876	Phase 3
0.7225	Intermediate Similarity	NPD4862	Clinical (unspecified phase)
0.7217	Intermediate Similarity	NPD4502	Phase 2
0.7215	Intermediate Similarity	NPD2955	Approved
0.7215	Intermediate Similarity	NPD2954	Approved
0.7212	Intermediate Similarity	NPD4858	Phase 2
0.7212	Intermediate Similarity	NPD4886	Phase 2
0.72	Intermediate Similarity	NPD4958	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD5070	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD6856	Discontinued
0.7186	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7185	Intermediate Similarity	NPD8284	Discontinued
0.7183	Intermediate Similarity	NPD6202	Discontinued
0.7182	Intermediate Similarity	NPD1722	Approved
0.7181	Intermediate Similarity	NPD2581	Approved
0.7181	Intermediate Similarity	NPD2582	Approved
0.7176	Intermediate Similarity	NPD4429	Discontinued
0.7176	Intermediate Similarity	NPD3354	Phase 2
0.7173	Intermediate Similarity	NPD925	Approved
0.7173	Intermediate Similarity	NPD926	Approved
0.7163	Intermediate Similarity	NPD6643	Discontinued
0.7163	Intermediate Similarity	NPD5669	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD4349	Approved
0.7162	Intermediate Similarity	NPD4350	Approved
0.7157	Intermediate Similarity	NPD978	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD6491	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD6251	Discontinued
0.7156	Intermediate Similarity	NPD2509	Approved
0.7156	Intermediate Similarity	NPD4881	Clinical (unspecified phase)

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data