NPASS Compound

Natural Product: NPC232727

Natural Product ID	NPC232727
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Harmine
IUPAC Name	7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
Synonyms
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

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 5.0577 -0.6939 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -1.2849 0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 -0.6830 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 0.5042 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 1.0961 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 0.4644 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 -0.7372 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -1.2912 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 -1.0803 0.7330 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 -0.1596 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 0.8295 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 1.9086 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 2.0364 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 1.0635 -0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 -0.0045 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 -1.0359 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 -1.0763 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 0.4185 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 -0.9261 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 1.0148 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 2.0311 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -2.2286 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 -1.9440 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 2.6683 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6297 2.8974 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 -2.0166 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0947 -1.0869 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 -0.6836 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 8 3 1 0 15 10 1 0 11 6 1 0 1 17 1 0 1 18 1 0 1 19 1 0 4 20 1 0 5 21 1 0 8 22 1 0 9 23 1 0 12 24 1 0 13 25 1 0 16 26 1 0 16 27 1 0 16 28 1 0 M END

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

Calculated Properties

Physi-Chem Properties

Molecular Weight:	212.09	Volume:	222.7 ? Van der Waals volume.
Dense:	0.952	LogP:	3.377 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.939 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.356 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	15.0
TPSA:	37.91 ? Topological Polar Surface Area.	H-Bond Acceptor:	3.0
H-Bond Donor:	1.0	Rings:	3.0
Heavy Atoms:	3.0

MedChem Properties

QED Drug-Likeness Score:	0.673	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.13	Fsp³:	0.154
MCE-18:	15.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.348	Fluc inhibitor:	0.521 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.919 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.312 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.026	Promiscuous compounds:	0.877

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.898	MDCK Permeability:	-4.679
Pgp-inhibitor:	0.058	Pgp-substrate:	0.215
PAMPA:	0.128 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.002
20% Bioavailability (F20%):	0.033	30% Bioavailability (F30%):	0.033
50% Bioavailability (F50%):	0.224

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.235	MRP1:	0.978
Plasma Protein Binding (PPB):	93.159%	Volume Distribution (VD):	0.063
Fu:	5.429% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.994
OATP1B3 inhibitor:	0.997	BCRP inhibitor:	0.089
BSEP inhibitor:	0.983

ADMET: Metabolism

CYP1A2-inhibitor:	0.97	CYP1A2-substrate:	0.002
CYP2C19-inhibitor:	0.999	CYP2C19-substrate:	0.001
CYP2C9-inhibitor:	0.999	CYP2C9-substrate:	0.997
CYP2D6-inhibitor:	0.995	CYP2D6-substrate:	0.825
CYP3A4-inhibitor:	0.644	CYP3A4-substrate:	0.001
CYP2B6-substrate:	0.046	CYP2C8-inhibitor:	0.51
HLM stability:	0.568 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

10.045

Half-life (T1/2):

0.816

ADMET: Toxicity

hERG Blockers:	0.396	hERG Blockers (10um):	0.566
Human Hepatotoxicity (H-HT):	0.681	Drug-induced Liver Injury (DILI):	0.918
AMES Toxicity:	0.853	Rat Oral Acute Toxicity:	0.723
Maximum Recommended Daily Dose:	0.705	Skin Sensitization:	0.273
Carcinogencity:	0.87	Eye Corrosion:	0.002
Eye Irritation:	0.944	Respiratory Toxicity:	0.937
Drug-induced Neurotoxicity:	0.85	Ototoxicity:	0.61
Hematotoxicity:	0.606	Drug-induced Nephrotoxicity:	0.874
Genotoxicity:	0.494	RPMI-8226 Immunitoxicity:	0.149
A549 Cytotoxicity:	0.313	Hek293 Cytotoxicity:	0.456
BCF:	1.122 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.558 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.434 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.062 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

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	n.a.	stem	n.a.	PMID[11473435]
NPO30753	Symplocos setchuensis	Species	Symplocaceae	Eukaryota	stems	n.a.	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[38971075]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6736972]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3808	Elaeagnus angustifolia	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
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]
NPO3808	Elaeagnus angustifolia	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3808	Elaeagnus angustifolia	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
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]
NPO1085	Peganum harmala	Species	Nitrariaceae	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]
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]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	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	Organism Name	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
Ki	36
Inhibition	31
IC50	298
Activity	185
Potency	57
AC50	5
FC	2
GI50	5
Kd	5
TIME	2
Tm	2
EC50	4
ED50	11
Ratio IC50	8
Ratio	1
Imax	1
GI	4
Efficacy	1
MIC	1
In vitro activity	2
Selective toxicity	1
mortality	1
MED	1

Activity Type	# Activity
Individual protein	377
Cell line	133
Protein complex	19
Protein family	15
Single protein	6
Protein complex group	1
Organism	64
Unchecked	10
Nucleic acid	1
Others	25
Non-molecular	13

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1784	Individual protein	Serotonin 5a (5-HT5a) receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[14643338]
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	Ki	=	50000.0	nM	PMID[8487254]
NPT1778	Individual protein	Serotonin 2a (5-HT2a) receptor	Rattus norvegicus	Ki	=	7790.0	nM	PMID[14643338]
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	Ki	=	9340.0	nM	PMID[14643338]
NPT294	Individual protein	Serotonin 6 (5-HT6) receptor	Homo sapiens	Ki	=	1480.0	nM	PMID[14643338]
NPT1785	Individual protein	Serotonin 7 (5-HT7) receptor	Homo sapiens	Ki	=	5500.0	nM	PMID[14643338]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[14643338]
NPT1789	Individual protein	Alpha-1b adrenergic receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[14643338]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	Ki	=	2540.0	nM	PMID[14643338]
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	Ki	=	1130.0	nM	PMID[14643338]
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	Ki	=	810.0	nM	PMID[14643338]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[14643338]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[14643338]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	Ki	>	10000.0	nM	PMID[14643338]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	Ki	=	3260.0	nM	PMID[14643338]
NPT1790	Individual protein	Dopamine transporter	Bos taurus	Ki	>	10000.0	nM	PMID[14643338]
NPT1791	Individual protein	Nischarin	Homo sapiens	Ki	=	13800.0	nM	PMID[14643338]
NPT1791	Individual protein	Nischarin	Homo sapiens	Ki	=	22.0	nM	PMID[14643338]
NPT3240	Individual protein	Cyclin-dependent kinase 5	Homo sapiens	Inhibition	=	68.0	%	PMID[11909733]
NPT1371	Individual protein	Cyclin-dependent kinase 2	Homo sapiens	Inhibition	=	62.0	%	PMID[11909733]
NPT13	Individual protein	Tyrosine-protein kinase LCK	Homo sapiens	IC50	>	250000.0	nM	PMID[11909733]
NPT3111	Individual protein	Tyrosine-protein kinase Lyn	Homo sapiens	IC50	>	250000.0	nM	PMID[11909733]
NPT14	Individual protein	Tyrosine-protein kinase FYN	Homo sapiens	IC50	>	250000.0	nM	PMID[11909733]
NPT156	Individual protein	Sphingomyelin phosphodiesterase	Homo sapiens	Activity	=	92.1	%	PMID[18027916]
NPT3107	Individual protein	Rho-associated protein kinase 2	Homo sapiens	Activity	=	80.0	%	PMID[17850214]
NPT3106	Individual protein	Ribosomal protein S6 kinase alpha 1	Homo sapiens	Activity	=	105.0	%	PMID[17850214]
NPT1616	Individual protein	MAP kinase p38 beta	Homo sapiens	Activity	=	103.0	%	PMID[17850214]
NPT1614	Individual protein	MAP kinase p38 delta	Homo sapiens	Activity	=	88.0	%	PMID[17850214]
NPT1615	Individual protein	MAP kinase p38 gamma	Homo sapiens	Activity	=	80.0	%	PMID[17850214]
NPT1695	Individual protein	Serine/threonine-protein kinase PAK 4	Homo sapiens	Activity	=	96.0	%	PMID[17850214]
NPT1696	Individual protein	Serine/threonine-protein kinase PAK7	Homo sapiens	Activity	=	92.0	%	PMID[17850214]
NPT1697	Individual protein	Serine/threonine-protein kinase PAK6	Homo sapiens	Activity	=	83.0	%	PMID[17850214]
NPT1699	Individual protein	3-phosphoinositide dependent protein kinase-1	Homo sapiens	Activity	=	87.0	%	PMID[17850214]
NPT1265	Individual protein	Serine/threonine-protein kinase PIM1	Homo sapiens	Activity	=	86.0	%	PMID[17850214]
NPT1700	Individual protein	Serine/threonine-protein kinase PIM2	Homo sapiens	Activity	=	88.0	%	PMID[17850214]
NPT1701	Individual protein	Serine/threonine-protein kinase PIM3	Homo sapiens	Activity	=	64.0	%	PMID[17850214]
NPT1703	Individual protein	cAMP-dependent protein kinase alpha-catalytic subunit	Homo sapiens	Activity	=	80.0	%	PMID[17850214]
NPT1430	Individual protein	Serine/threonine-protein kinase AKT2	Homo sapiens	Activity	=	90.0	%	PMID[17850214]
NPT182	Individual protein	Protein kinase C alpha	Homo sapiens	Activity	=	82.0	%	PMID[17850214]
NPT3455	Individual protein	Protein kinase C zeta	Homo sapiens	Activity	=	83.0	%	PMID[17850214]
NPT3364	Individual protein	Protein kinase C mu	Homo sapiens	Activity	=	80.0	%	PMID[17850214]
NPT3291	Individual protein	Serine/threonine-protein kinase SRPK1	Homo sapiens	Activity	=	86.0	%	PMID[17850214]
NPT1705	Individual protein	Ribosomal protein S6 kinase alpha 3	Homo sapiens	Activity	=	104.0	%	PMID[17850214]
NPT1611	Individual protein	Ribosomal protein S6 kinase 1	Homo sapiens	Activity	=	93.0	%	PMID[17850214]
NPT1448	Individual protein	Serine/threonine-protein kinase Sgk1	Homo sapiens	Activity	=	83.0	%	PMID[17850214]
NPT2626	Individual protein	Myosin light chain kinase, smooth muscle	Homo sapiens	Activity	=	87.0	%	PMID[17850214]
NPT3266	Individual protein	Casein kinase I delta	Homo sapiens	IC50	=	1500.0	nM	PMID[17850214]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	80.0	nM	PMID[26048785]
NPT3399	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	900.0	nM	PMID[23237976]
NPT3460	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 3	Homo sapiens	IC50	=	800.0	nM	PMID[23237976]
NPT1701	Individual protein	Serine/threonine-protein kinase PIM3	Homo sapiens	IC50	=	4300.0	nM	PMID[17850214]
NPT1433	Individual protein	Serine/threonine-protein kinase Aurora-B	Homo sapiens	Activity	=	81.0	%	PMID[17850214]
NPT3206	Individual protein	Serine/threonine-protein kinase Aurora-C	Homo sapiens	Activity	=	83.0	%	PMID[17850214]
NPT3344	Individual protein	BR serine/threonine-protein kinase 2	Homo sapiens	Activity	=	83.0	%	PMID[17850214]
NPT3232	Individual protein	CaM kinase I alpha	Homo sapiens	Activity	=	94.0	%	PMID[17850214]
NPT3248	Individual protein	CaM-kinase kinase alpha	Homo sapiens	Activity	=	95.0	%	PMID[17850214]
NPT1678	Individual protein	CaM-kinase kinase beta	Homo sapiens	Activity	=	81.0	%	PMID[17850214]
NPT1608	Individual protein	Serine/threonine-protein kinase Chk1	Homo sapiens	Activity	=	99.0	%	PMID[17850214]
NPT1680	Individual protein	Serine/threonine-protein kinase Chk2	Homo sapiens	Activity	=	100.0	%	PMID[17850214]
NPT3266	Individual protein	Casein kinase I delta	Homo sapiens	Activity	=	60.0	%	PMID[17850214]
NPT3113	Individual protein	Tyrosine-protein kinase CSK	Homo sapiens	Activity	=	86.0	%	PMID[17850214]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Activity	=	4.0	%	PMID[17850214]
NPT3399	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	Activity	=	15.0	%	PMID[17850214]
NPT3460	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 3	Homo sapiens	Activity	=	6.0	%	PMID[17850214]
NPT1344	Individual protein	Serine/threonine-protein kinase EEF2K	Homo sapiens	Activity	=	104.0	%	PMID[17850214]
NPT281	Individual protein	MAP kinase ERK1	Homo sapiens	Activity	=	95.0	%	PMID[17850214]
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Activity	=	95.0	%	PMID[17850214]
NPT3363	Individual protein	Mitogen-activated protein kinase 15	Homo sapiens	Activity	=	80.0	%	PMID[17850214]
NPT3331	Individual protein	Serine/threonine-protein kinase MST2	Homo sapiens	Activity	=	85.0	%	PMID[17850214]
NPT1658	Individual protein	Serine/threonine-protein kinase NEK2	Homo sapiens	Activity	=	94.0	%	PMID[17850214]
NPT1657	Individual protein	Serine/threonine-protein kinase NEK6	Homo sapiens	Activity	=	87.0	%	PMID[17850214]
NPT3284	Individual protein	Serine/threonine-protein kinase NEK7	Homo sapiens	Activity	=	108.0	%	PMID[17850214]
NPT283	Individual protein	MAP kinase p38 alpha	Homo sapiens	Activity	=	100.0	%	PMID[17850214]
NPT3432	Individual protein	Homeodomain-interacting protein kinase 2	Homo sapiens	Activity	=	108.0	%	PMID[17850214]
NPT3409	Individual protein	Homeodomain-interacting protein kinase 3	Homo sapiens	Activity	=	87.0	%	PMID[17850214]
NPT1427	Individual protein	c-Jun N-terminal kinase 2	Homo sapiens	Activity	=	91.0	%	PMID[17850214]
NPT3207	Individual protein	c-Jun N-terminal kinase 3	Homo sapiens	Activity	=	91.0	%	PMID[17850214]
NPT1441	Individual protein	MAP kinase-activated protein kinase 2	Homo sapiens	Activity	=	110.0	%	PMID[17850214]
NPT3461	Individual protein	MAP kinase-activated protein kinase 3	Homo sapiens	Activity	=	98.0	%	PMID[17850214]
NPT1426	Individual protein	c-Jun N-terminal kinase 1	Homo sapiens	Activity	=	89.0	%	PMID[17850214]
NPT3280	Individual protein	Serine/threonine-protein kinase c-TAK1	Homo sapiens	Activity	=	83.0	%	PMID[17850214]
NPT3282	Individual protein	Maternal embryonic leucine zipper kinase	Homo sapiens	Activity	=	8.0	%	PMID[17850214]
NPT3283	Individual protein	MAP kinase-interacting serine/threonine-protein kinase MNK1	Homo sapiens	Activity	=	82.0	%	PMID[17850214]
NPT3213	Individual protein	MAP kinase signal-integrating kinase 2	Homo sapiens	Activity	=	80.0	%	PMID[17850214]
NPT1613	Individual protein	Ribosomal protein S6 kinase alpha 5	Homo sapiens	Activity	=	83.0	%	PMID[17850214]
NPT1612	Individual protein	MAP kinase-activated protein kinase 5	Homo sapiens	Activity	=	90.0	%	PMID[17850214]
NPT3357	Individual protein	Protein kinase N2	Homo sapiens	Activity	=	86.0	%	PMID[17850214]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	Ki	=	5.0	nM	PMID[19969454]
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT211	Individual protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	Ki	=	16.9	nM	PMID[21183355]
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	23109.3	nM	PubChem BioAssay data set
NPT1139	Individual protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	15848.9	nM	PubChem BioAssay data set
NPT3231	Individual protein	Dual specificity protein kinase CLK4	Homo sapiens	Potency	n.a.	67.1	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	10000.0	nM	PubChem BioAssay data set
NPT208	Individual protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	398.11	nM	PubChem BioAssay data set
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	7943.28	nM	PubChem BioAssay data set
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	Ki	=	17.0	nM	PMID[21726069]
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	89125.1	nM	PubChem BioAssay data set
NPT1681	Individual protein	Dual specificty protein kinase CLK1	Homo sapiens	AC50	=	11.6	nM	PubChem BioAssay data set
NPT1681	Individual protein	Dual specificty protein kinase CLK1	Homo sapiens	AC50	=	23.0	nM	PubChem BioAssay data set
NPT154	Individual protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	30.0	nM	PMID[22335895]
NPT3399	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	690.0	nM	PMID[22335895]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	Inhibition	=	23.75	%	PMID[22425563]
NPT1265	Individual protein	Serine/threonine-protein kinase PIM1	Homo sapiens	IC50	>	10000.0	nM	PMID[22998443]
NPT3459	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 4	Homo sapiens	IC50	=	9500.0	nM	PMID[22998443]
NPT3460	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 3	Homo sapiens	IC50	=	210.0	nM	PMID[22998443]
NPT3399	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	120.0	nM	PMID[22998443]
NPT3274	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	IC50	=	28.0	nM	PMID[22998443]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	60.0	nM	PMID[25248682]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	85.0	nM	PMID[22998443]
NPT1681	Individual protein	Dual specificty protein kinase CLK1	Homo sapiens	IC50	=	26.0	nM	PMID[23237976]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Ki	=	33.0	nM	PMID[23642479]
NPT3274	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	Ki	=	166.0	nM	PMID[23642479]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	33.0	nM	PMID[25738750]
NPT3459	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 4	Homo sapiens	IC50	=	74000.0	nM	PMID[25738750]
NPT3399	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	2000.0	nM	PMID[25738750]
NPT3274	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	IC50	=	166.0	nM	PMID[25738750]
NPT1681	Individual protein	Dual specificty protein kinase CLK1	Homo sapiens	IC50	=	220.0	nM	PMID[26896709]
NPT3399	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	3000.0	nM	PMID[26896709]
NPT3274	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	IC50	=	180.0	nM	PMID[26896709]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	130.0	nM	PMID[26896709]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	400.0	nM	PMID[26896709]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	29.0	nM	PMID[27676471]
NPT3459	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 4	Homo sapiens	IC50	=	80000.0	nM	PMID[28206758]
NPT3274	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	IC50	=	160.0	nM	PMID[28206758]
NPT3460	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 3	Homo sapiens	IC50	=	410.0	nM	PMID[28206758]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	41.0	nM	PMID[28408219]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	8.81	nM	PMID[30059217]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	56.0	nM	PMID[30059217]
NPT3323	Individual protein	Cell division cycle 2-like protein kinase 6	Homo sapiens	Activity	=	83.0	%	PMID[30059217]
NPT3346	Individual protein	Cyclin-dependent kinase 7	Homo sapiens	Activity	=	21.0	%	PMID[30059217]
NPT3324	Individual protein	Cell division protein kinase 8	Homo sapiens	Activity	=	55.0	%	PMID[30059217]
NPT3397	Individual protein	Cyclin-dependent kinase-like 5	Homo sapiens	Activity	=	100.0	%	PMID[30059217]
NPT3334	Individual protein	Citron Rho-interacting kinase	Homo sapiens	Activity	=	29.0	%	PMID[30059217]
NPT1682	Individual protein	Dual specificity protein kinase CLK2	Homo sapiens	Activity	=	2.4	%	PMID[30059217]
NPT3231	Individual protein	Dual specificity protein kinase CLK4	Homo sapiens	Activity	=	13.0	%	PMID[30059217]
NPT3168	Individual protein	Casein kinase I alpha	Homo sapiens	Activity	=	15.0	%	PMID[32003560]
NPT3266	Individual protein	Casein kinase I delta	Homo sapiens	Activity	=	13.0	%	PMID[30059217]
NPT3226	Individual protein	Casein kinase I epsilon	Homo sapiens	Activity	=	1.7	%	PMID[32003560]
NPT1685	Individual protein	Casein kinase I gamma 2	Homo sapiens	Activity	=	19.0	%	PMID[30059217]
NPT1598	Individual protein	Casein kinase II alpha	Homo sapiens	Activity	=	11.0	%	PMID[30059217]
NPT3273	Individual protein	Casein kinase II alpha (prime)	Homo sapiens	Activity	=	23.0	%	PMID[30059217]
NPT1721	Individual protein	Death-associated protein kinase 1	Homo sapiens	Activity	=	78.0	%	PMID[30059217]
NPT3236	Individual protein	Death-associated protein kinase 2	Homo sapiens	Activity	=	72.0	%	PMID[30059217]
NPT1687	Individual protein	Death-associated protein kinase 3	Homo sapiens	Activity	=	69.0	%	PMID[30059217]
NPT3230	Individual protein	Serine/threonine-protein kinase 17B	Homo sapiens	Activity	=	73.0	%	PMID[30059217]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Activity	=	0.0	%	PMID[32003560]
NPT3274	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	Activity	=	6.1	%	PMID[32003560]
NPT3399	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	Activity	=	3.2	%	PMID[30059217]
NPT3444	Individual protein	Homeodomain-interacting protein kinase 1	Homo sapiens	Activity	=	21.0	%	PMID[30059217]
NPT3432	Individual protein	Homeodomain-interacting protein kinase 2	Homo sapiens	Activity	=	8.6	%	PMID[32003560]
NPT3409	Individual protein	Homeodomain-interacting protein kinase 3	Homo sapiens	Activity	=	9.4	%	PMID[32003560]
NPT3386	Individual protein	Interleukin-1 receptor-associated kinase 1	Homo sapiens	Activity	=	17.0	%	PMID[30059217]
NPT3288	Individual protein	Interleukin-1 receptor-associated kinase 3	Homo sapiens	Activity	=	15.0	%	PMID[30059217]
NPT3393	Individual protein	PI4-kinase beta subunit	Homo sapiens	Activity	=	12.0	%	PMID[30059217]
NPT1265	Individual protein	Serine/threonine-protein kinase PIM1	Homo sapiens	Activity	=	45.0	%	PMID[30059217]
NPT1700	Individual protein	Serine/threonine-protein kinase PIM2	Homo sapiens	Activity	=	39.0	%	PMID[30059217]
NPT3433	Individual protein	Phosphatidylinositol-5-phosphate 4-kinase type-2 gamma	Homo sapiens	Activity	=	36.0	%	PMID[30059217]
NPT3374	Individual protein	Ribosomal protein S6 kinase alpha 4	Homo sapiens	Activity	=	40.0	%	PMID[30059217]
NPT3355	Individual protein	TGF-beta receptor type II	Homo sapiens	Activity	=	78.0	%	PMID[30059217]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	FC	=	2.0	n.a.	PMID[30095246]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	700.0	nM	PMID[29985601]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	48.0	nM	PMID[29985601]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Inhibition	>	60.0	%	PMID[29985601]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	27.0	nM	PMID[32003560]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	Inhibition	=	95.0	%	PMID[32003560]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	Inhibition	=	59.0	%	PMID[32003560]
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	Inhibition	=	32.0	%	PMID[32003560]
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	Inhibition	=	45.0	%	PMID[32003560]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	Inhibition	=	23.0	%	PMID[32003560]
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	Inhibition	=	75.0	%	PMID[32003560]
NPT294	Individual protein	Serotonin 6 (5-HT6) receptor	Homo sapiens	Inhibition	=	37.0	%	PMID[32003560]
NPT1785	Individual protein	Serotonin 7 (5-HT7) receptor	Homo sapiens	Inhibition	=	30.0	%	PMID[32003560]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	Inhibition	=	86.0	%	PMID[32003560]
NPT1445	Individual protein	PI3-kinase p110-gamma subunit	Homo sapiens	Activity	=	49.0	%	PMID[32003560]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	5080.0	nM	PMID[27280693]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	GI50	=	1950.0	nM	PMID[27280693]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	GI50	=	1840.0	nM	PMID[27280693]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	GI50	=	1220.0	nM	PMID[27280693]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	21.83	nM	PMID[27766861]
NPT3274	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	IC50	=	57.4	nM	PMID[27766861]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	33.0	nM	PMID[38033250]
NPT3274	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	IC50	=	292.9	nM	PMID[36876904]
NPT3460	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 3	Homo sapiens	IC50	=	2857.0	nM	PMID[36876904]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	33.0	nM	PMID[30243157]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Kd	=	13.4	nM	PMID[36883902]
NPT3231	Individual protein	Dual specificity protein kinase CLK4	Homo sapiens	IC50	=	102.2	nM	PMID[36876904]
NPT1682	Individual protein	Dual specificity protein kinase CLK2	Homo sapiens	IC50	=	1152.0	nM	PMID[36876904]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	IC50	=	4.1	nM	PMID[36244185]
NPT3399	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	1900.0	nM	PMID[38033250]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	200.0	nM	PMID[34342227]
NPT3323	Individual protein	Cell division cycle 2-like protein kinase 6	Homo sapiens	Inhibition	n.a.	n.a.	%	PMID[35450378]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	IC50	=	1.0	nM	PMID[33528252]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	TIME	=	0.01967	hr	PMID[36876904]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	Ki	=	1.0	nM	PMID[33528252]
NPT3399	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	120.0	nM	PMID[33528252]
NPT1682	Individual protein	Dual specificity protein kinase CLK2	Homo sapiens	IC50	=	120.0	nM	PMID[33528252]
NPT3346	Individual protein	Cyclin-dependent kinase 7	Homo sapiens	IC50	>	10000.0	nM	PMID[33528252]
NPT3111	Individual protein	Tyrosine-protein kinase Lyn	Homo sapiens	IC50	>	250000.0	nM	PMID[33528252]
NPT3347	Individual protein	Cyclin-dependent kinase 9	Homo sapiens	IC50	=	720.0	nM	PMID[33528252]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	IC50	=	4.1	nM	PMID[36179486]
NPT1683	Individual protein	Dual specificity protein kinase CLK3	Homo sapiens	IC50	=	8811.0	nM	PMID[36876904]
NPT1683	Individual protein	Dual specificity protein kinase CLK3	Homo sapiens	IC50	=	3000.0	nM	PMID[33528252]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	IC50	>	1000.0	nM	PMID[33528252]
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	IC50	>	30000.0	nM	PMID[33528252]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Inhibition	n.a.	n.a.	%	PMID[36883902]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Kd	=	5.474	nM	PMID[36876904]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	61.7	nM	PMID[36876904]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	<	100.0	nM	PMID[33682417]
NPT1265	Individual protein	Serine/threonine-protein kinase PIM1	Homo sapiens	IC50	>	10000.0	nM	PMID[33528252]
NPT3324	Individual protein	Cell division protein kinase 8	Homo sapiens	Inhibition	n.a.	n.a.	%	PMID[35450378]
NPT3274	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	IC50	=	28.0	nM	PMID[33528252]
NPT1371	Individual protein	Cyclin-dependent kinase 2	Homo sapiens	IC50	=	33000.0	nM	PMID[33528252]
NPT3231	Individual protein	Dual specificity protein kinase CLK4	Homo sapiens	IC50	=	24.0	nM	PMID[33528252]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	22.0	nM	PMID[33528252]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	270.0	nM	PMID[36883902]
NPT3399	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	1900.0	nM	PMID[30243157]
NPT3107	Individual protein	Rho-associated protein kinase 2	Homo sapiens	IC50	>	40000.0	nM	PMID[33528252]
NPT14	Individual protein	Tyrosine-protein kinase FYN	Homo sapiens	IC50	>	250000.0	nM	PMID[33528252]
NPT3460	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 3	Homo sapiens	IC50	=	210.0	nM	PMID[33528252]
NPT3459	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 4	Homo sapiens	IC50	=	9500.0	nM	PMID[33528252]
NPT1701	Individual protein	Serine/threonine-protein kinase PIM3	Homo sapiens	IC50	=	4300.0	nM	PMID[33528252]
NPT3459	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 4	Homo sapiens	IC50	=	8356.0	nM	PMID[36876904]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	150.0	nM	PMID[33528252]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	12.0	nM	PMID[34954592]
NPT13	Individual protein	Tyrosine-protein kinase LCK	Homo sapiens	IC50	>	250000.0	nM	PMID[33528252]
NPT3226	Individual protein	Casein kinase I epsilon	Homo sapiens	IC50	>	10000.0	nM	PMID[36876904]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	192.2	nM	PMID[36876904]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	27.0	nM	PMID[33682417]
NPT3274	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	IC50	=	94.0	nM	PMID[36876904]
NPT3399	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	3166.0	nM	PMID[36876904]
NPT1423	Individual protein	Cyclin-dependent kinase 1	Homo sapiens	IC50	=	17000.0	nM	PMID[33528252]
NPT3240	Individual protein	Cyclin-dependent kinase 5	Homo sapiens	IC50	=	8000.0	nM	PMID[33528252]
NPT3459	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 4	Homo sapiens	IC50	=	80000.0	nM	PMID[30243157]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	32.0	nM	PMID[33975430]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	IC50	=	11300.0	nM	PMID[30243157]
NPT3274	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Homo sapiens	IC50	=	166.0	nM	PMID[30243157]
NPT3399	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	IC50	=	1900.0	nM	PMID[36800260]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	IC50	=	4.1	nM	PMID[36307034]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	IC50	=	5.0	nM	PMID[35863237]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	80.0	nM	PMID[35863237]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	=	80.0	nM	PMID[35450378]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Tm	=	10.5	degrees C	PMID[36883902]
NPT1783	Protein complex	Serotonin 3 (5-HT3) receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[14643338]
NPT1786	Protein family	Dopamine receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[14643338]
NPT1509	Protein complex	Cyclin-dependent kinase 5/CDK5 activator 1	Homo sapiens	IC50	=	21000.0	nM	PMID[11909733]
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	8912.5	nM	PubChem BioAssay data set
NPT582	Individual protein	Monoamine oxidase B	Homo sapiens	Ki	=	120800.0	nM	PMID[21183355]
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT4093	Individual protein	Serine/threonine-protein kinase haspin	Homo sapiens	IC50	=	590.0	nM	PMID[22335895]
NPT5345	Individual protein	Mitogen-activated protein kinase 1	Rattus norvegicus	IC50	>	30000.0	nM	PMID[22998443]
NPT5347	Individual protein	Dual specificity protein kinase CLK2	Mus musculus	IC50	=	280.0	nM	PMID[22998443]
NPT1509	Protein complex	Cyclin-dependent kinase 5/CDK5 activator 1	Homo sapiens	IC50	=	8000.0	nM	PMID[25248682]
NPT1509	Protein complex	Cyclin-dependent kinase 5/CDK5 activator 1	Homo sapiens	IC50	>	10000.0	nM	PMID[23237976]
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	101.75	%	PMID[23571415]
NPT3575	Individual protein	Chitinase	Onchocerca volvulus	Ki	=	3780.0	nM	PMID[25815157]
NPT3575	Individual protein	Chitinase	Onchocerca volvulus	IC50	=	7060.0	nM	PMID[25815157]
NPT4093	Individual protein	Serine/threonine-protein kinase haspin	Homo sapiens	Activity	=	2.0	%	PMID[32003560]
NPT29648	Single protein	Dual specificity protein kinase CLK1	Homo sapiens	TIME	=	0.0165	hr	PMID[36876904]
NPT4093	Individual protein	Serine/threonine-protein kinase haspin	Homo sapiens	IC50	=	590.0	nM	PMID[34332400]
NPT29648	Single protein	Dual specificity protein kinase CLK1	Homo sapiens	IC50	=	242.3	nM	PMID[36876904]
NPT29648	Single protein	Dual specificity protein kinase CLK1	Homo sapiens	Kd	=	12.11	nM	PMID[36876904]
NPT592	Individual protein	Rho-associated protein kinase 1	Homo sapiens	IC50	=	1500.0	nM	PMID[33528252]
NPT29648	Single protein	Dual specificity protein kinase CLK1	Homo sapiens	IC50	=	298.9	nM	PMID[36876904]
NPT29497	Protein complex group	GABA-A receptor; anion channel	Homo sapiens	IC50	>	100000.0	nM	PMID[33528252]
NPT973	Individual protein	Serotonin 1b (5-HT1b) receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[14643338]
NPT1787	Protein family	Metabotropic glutamate receptor	Rattus norvegicus	Ki	>	10000.0	nM	PMID[14643338]
NPT1302	Protein family	Muscarinic acetylcholine receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[14643338]
NPT3814	Protein complex	Cyclin-dependent kinase 2/cyclin A	Homo sapiens	IC50	=	35000.0	nM	PMID[11909733]
NPT3813	Individual protein	Tyrosine-protein kinase SRC	Gallus gallus	Activity	=	88.0	%	PMID[17850214]
NPT3814	Protein complex	Cyclin-dependent kinase 2/cyclin A	Homo sapiens	Activity	=	86.0	%	PMID[17850214]
NPT1609	Protein complex	Casein kinase II	Homo sapiens	Activity	=	68.0	%	PMID[17850214]
NPT981	Individual protein	Inhibitor of nuclear factor kappa B kinase beta subunit	Homo sapiens	Activity	=	73.0	%	PMID[17850214]
NPT491	Individual protein	Dual specificity mitogen-activated protein kinase kinase 1	Homo sapiens	Activity	=	73.0	%	PMID[17850214]
NPT831	Individual protein	Serine/threonine-protein kinase PLK1	Homo sapiens	Activity	=	97.0	%	PMID[17850214]
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT791	Individual protein	Cruzipain	Trypanosoma cruzi	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	8912.5	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	5623.4	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	56234.1	nM	PubChem BioAssay data set
NPT676	Individual protein	Glycogen synthase kinase-3 alpha	Homo sapiens	IC50	>	10000.0	nM	PMID[22998443]
NPT5346	Individual protein	Dual specificity protein kinase CLK4	Mus musculus	IC50	=	50.0	nM	PMID[22998443]
NPT3931	Individual protein	Dual specificity protein kinase CLK3	Mus musculus	IC50	>	10000.0	nM	PMID[22998443]
NPT3814	Protein complex	Cyclin-dependent kinase 2/cyclin A	Homo sapiens	IC50	>	30000.0	nM	PMID[22998443]
NPT3932	Individual protein	Dual specificity protein kinase CLK1	Mus musculus	IC50	=	72.0	nM	PMID[22998443]
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	105.32	%	PMID[23571415]
NPT684	Individual protein	Histone deacetylase 1	Homo sapiens	IC50	>	1000.0	nM	PMID[31120744]
NPT67	Individual protein	Cholinesterase	Equus caballus	IC50	=	13600.0	nM	PMID[34995924]
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	74.1	%	PMID[34995924]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[14643338]
NPT316	Protein family	Protein kinase C (PKC)	Homo sapiens	IC50	>	250000.0	nM	PMID[11909733]
NPT728	Individual protein	Serine/threonine-protein kinase AKT	Homo sapiens	Activity	=	101.0	%	PMID[17850214]
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	Activity	=	87.0	%	PMID[17850214]
NPT3815	Individual protein	Tyrosine-protein kinase LCK	Mus musculus	Activity	=	81.0	%	PMID[17850214]
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	3548.1	nM	PubChem BioAssay data set
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	IC50	=	22890.0	nM	PMID[22425563]
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	74.1	%	PMID[22425563]
NPT478	Individual protein	Ataxin-2	Homo sapiens	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	IC50	>	10000.0	nM	PMID[22998443]
NPT4092	Protein complex	CDK9/cyclin T1	Homo sapiens	IC50	=	720.0	nM	PMID[22998443]
NPT4090	Protein complex	Cyclin-dependent kinase 7/ cyclin H	Homo sapiens	IC50	>	10000.0	nM	PMID[22998443]
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	IC50	>	50000.0	nM	PMID[32077280]
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	IC50	n.a.	n.a.	n.a.	PMID[36883902]
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	IC50	>	10000.0	nM	PMID[36876904]
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	Kd	>	10000.0	nM	PMID[36876904]
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	IC50	=	10100.0	nM	PMID[34995924]
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	Inhibition	n.a.	n.a.	%	PMID[36883902]
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	Tm	n.a.	n.a.	n.a.	PMID[36883902]
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	IC50	=	350.0	nM	PMID[33528252]
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	Inhibition	=	29.0	%	PMID[34098466]
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[36876904]
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	Kd	=	3560.0	nM	PMID[36883902]
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	IC50	=	32100.0	nM	PMID[34098466]
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	IC50	=	32100.0	nM	PMID[34995924]
NPT974	Individual protein	Serotonin 1d (5-HT1d) receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[14643338]
NPT805	Protein complex	GABA-A receptor; anion channel	Rattus norvegicus	Ki	>	10000.0	nM	PMID[14643338]
NPT1570	Protein complex	Cyclin-dependent kinase 1/cyclin B	Homo sapiens	IC50	=	18000.0	nM	PMID[11909733]
NPT991	Individual protein	Trypanothione reductase	Trypanosoma cruzi	Inhibition	=	11.0	%	PMID[18558492]
NPT443	Individual protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	15848.9	nM	PubChem BioAssay data set
NPT84	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Rattus norvegicus	IC50	=	34.0	nM	PMID[22998443]
NPT84	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Rattus norvegicus	IC50	=	56.0	nM	PMID[22998443]
NPT84	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Rattus norvegicus	IC50	=	29.0	nM	PMID[23237976]
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	19952.6	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	7943.3	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT1572	Protein family	Glycogen synthase kinase-3	Homo sapiens	IC50	>	10000.0	nM	PMID[25248682]
NPT664	Protein family	Histone deacetylase	Homo sapiens	IC50	>	10000.0	nM	PMID[26555243]
NPT24177	Single protein	Phosphatidylinositol 3-kinase catalytic subunit type 3	Homo sapiens	Activity	=	13.0	%	PMID[32003560]
NPT1881	Nucleic acid	Calf thymus DNA	Bos taurus	Activity	=	320.0	nm	PMID[30108831]
NPT84	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Rattus norvegicus	Inhibition	=	99.9	%	PMID[34098466]
NPT84	Individual protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Rattus norvegicus	Inhibition	=	99.1	%	PMID[34098466]

In vitro activity

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[15026051]
NPT91	Cell line	KB	Homo sapiens	ED50	=	2.2	ug ml-1	PMID[10612592]
NPT81	Cell line	A549	Homo sapiens	ED50	=	2.4	ug ml-1	PMID[10612592]
NPT308	Cell line	CAKI-1	Homo sapiens	ED50	=	1.9	ug ml-1	PMID[10612592]
NPT83	Cell line	MCF7	Homo sapiens	ED50	=	10.5	ug ml-1	PMID[10612592]
NPT309	Cell line	1A9	Homo sapiens	ED50	=	1.6	ug ml-1	PMID[10612592]
NPT147	Cell line	SK-MEL-2	Homo sapiens	ED50	=	18.5	ug ml-1	PMID[10612592]
NPT1535	Cell line	U-87 MG	Homo sapiens	ED50	=	14.5	ug ml-1	PMID[10612592]
NPT2192	Cell line	HEL	Homo sapiens	ED50	=	1.9	ug ml-1	PMID[10612592]
NPT91	Cell line	KB	Homo sapiens	ED50	=	3.7	ug ml-1	PMID[10612592]
NPT91	Cell line	KB	Homo sapiens	ED50	=	2.5	ug ml-1	PMID[10612592]
NPT91	Cell line	KB	Homo sapiens	ED50	=	4.3	ug ml-1	PMID[10612592]
NPT759	Cell line	H9	Homo sapiens	IC50	=	26400.0	nM	PMID[11473435]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	60000.0	nM	PMID[23291116]
NPT181	Cell line	Bel-7402	Homo sapiens	IC50	=	54000.0	nM	PMID[23291116]
NPT547	Cell line	BGC-823	Homo sapiens	IC50	=	68000.0	nM	PMID[23291116]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	46000.0	nM	PMID[23291116]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	72000.0	nM	PMID[18462839]
NPT111	Cell line	K562	Homo sapiens	IC50	=	45000.0	nM	PMID[22516283]
NPT407	Cell line	COLO 205	Homo sapiens	IC50	=	46000.0	nM	PMID[22202437]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	54000.0	nM	PMID[22516283]
NPT744	Cell line	IMR-32	Homo sapiens	IC50	=	68000.0	nM	PMID[22202437]
NPT111	Cell line	K562	Homo sapiens	IC50	=	32000.0	nM	PMID[22365759]
NPT407	Cell line	COLO 205	Homo sapiens	IC50	=	26000.0	nM	PMID[22365759]
NPT744	Cell line	IMR-32	Homo sapiens	IC50	=	38000.0	nM	PMID[22365759]
NPT111	Cell line	K562	Homo sapiens	IC50	=	14000.0	nM	PMID[22749421]
NPT407	Cell line	COLO 205	Homo sapiens	IC50	=	8000.0	nM	PMID[22749421]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	32000.0	nM	PMID[22749421]
NPT2337	Cell line	OE33	Homo sapiens	IC50	=	18000.0	nM	PMID[22770529]
NPT5027	Cell line	Hs 683	Homo sapiens	IC50	=	37000.0	nM	PMID[22770529]
NPT1125	Cell line	T98G	Homo sapiens	IC50	=	24000.0	nM	PMID[22770529]
NPT146	Cell line	SK-OV-3	Homo sapiens	IC50	=	74600.0	nM	PMID[23279863]
NPT1083	Cell line	A-375	Homo sapiens	IC50	=	72500.0	nM	PMID[23279863]
NPT547	Cell line	BGC-823	Homo sapiens	IC50	=	63200.0	nM	PMID[23279863]
NPT91	Cell line	KB	Homo sapiens	IC50	=	57800.0	nM	PMID[23279863]
NPT2307	Cell line	769-P	Homo sapiens	IC50	=	48900.0	nM	PMID[23279863]
NPT114	Cell line	LoVo	Homo sapiens	IC50	=	53200.0	nM	PMID[26555243]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	85280.0	nM	DOI[10.1039/C5MD00581G]
NPT81	Cell line	A549	Homo sapiens	IC50	=	52560.0	nM	DOI[10.1039/C5MD00581G]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	70700.0	nM	DOI[10.1039/C5MD00581G]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	7550.0	nM	PMID[28128938]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	12020.0	nM	PMID[29129513]
NPT81	Cell line	A549	Homo sapiens	IC50	=	7760.0	nM	PMID[29129513]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	16210.0	nM	PMID[29129513]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	10780.0	nM	PMID[29129513]
NPT659	Cell line	SMMC-7721	Homo sapiens	IC50	=	55300.0	nM	PMID[29288941]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	46700.0	nM	PMID[30108831]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	51200.0	nM	PMID[29288941]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	8000.0	nM	PMID[30193214]
NPT659	Cell line	SMMC-7721	Homo sapiens	IC50	=	47600.0	nM	PMID[30851694]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	53600.0	nM	PMID[31120744]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	43800.0	nM	PMID[30851694]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	3520.0	nM	PMID[31546197]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	3520.0	nM	PMID[31546197]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	3520.0	nM	PMID[31546197]
NPT2511	Cell line	HGC-27	Homo sapiens	IC50	=	3520.0	nM	PMID[31546197]
NPT181	Cell line	Bel-7402	Homo sapiens	Activity	=	36.1	%	PMID[31120744]
NPT65	Cell line	HepG2	Homo sapiens	IC50	>	250000.0	nM	PMID[31812035]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	9660.0	nM	PMID[31227365]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	9630.0	nM	PMID[31227365]
NPT81	Cell line	A549	Homo sapiens	IC50	=	5890.0	nM	PMID[31227365]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	68330.0	nM	PMID[27397495]
NPT515	Cell line	SGC-7901	Homo sapiens	IC50	=	40820.0	nM	PMID[27397495]
NPT659	Cell line	SMMC-7721	Homo sapiens	IC50	=	59440.0	nM	PMID[27397495]
NPT81	Cell line	A549	Homo sapiens	IC50	=	42250.0	nM	PMID[27397495]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	41800.0	nM	PMID[32787089]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	49960.0	nM	PMID[32787089]
NPT139	Cell line	HT-29	Homo sapiens	Activity	=	20.9	%	PMID[32787089]
NPT2290	Cell line	CAL-27	Homo sapiens	Activity	=	139.0	%	PMID[35450378]
NPT2290	Cell line	CAL-27	Homo sapiens	Activity	=	141.0	%	PMID[35450378]
NPT2411	Cell line	NCI-H2228	Homo sapiens	IC50	=	31060.0	nM	PMID[34425477]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	n.a.	n.a.	n.a.	PMID[33813152]
NPT400	Cell line	MDA-MB-435	Homo sapiens	IC50	>	100000.0	nM	PMID[33813152]
NPT2290	Cell line	CAL-27	Homo sapiens	Activity	=	93.0	%	PMID[35450378]
NPT2290	Cell line	CAL-27	Homo sapiens	Activity	=	110.0	%	PMID[35450378]
NPT2290	Cell line	CAL-27	Homo sapiens	Activity	=	133.0	%	PMID[35450378]
NPT2290	Cell line	CAL-27	Homo sapiens	Activity	=	113.0	%	PMID[35450378]
NPT81	Cell line	A549	Homo sapiens	IC50	=	17120.0	nM	PMID[34425477]
NPT804	Cell line	HT-22	Mus musculus	IC50	=	56500.0	nM	PMID[36876904]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	16940.0	nM	PMID[33744443]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	15270.0	nM	PMID[35341920]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	16800.0	nM	PMID[35341920]
NPT2290	Cell line	CAL-27	Homo sapiens	Inhibition	n.a.	n.a.	%	PMID[35450378]
NPT81	Cell line	A549	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[34425477]
NPT81	Cell line	A549	Homo sapiens	IC50	=	5230.0	nM	PMID[35341920]
NPT65	Cell line	HepG2	Homo sapiens	IC50	>	250000.0	nM	PMID[37696205]
NPT784	Cell line	MDA-MB-468	Homo sapiens	IC50	n.a.	n.a.	n.a.	PMID[33813152]
NPT2290	Cell line	CAL-27	Homo sapiens	Activity	=	82.0	%	PMID[35450378]
NPT65	Cell line	HepG2	Homo sapiens	IC50	>	250000.0	nM	PMID[35551033]
NPT2290	Cell line	CAL-27	Homo sapiens	Activity	=	107.0	%	PMID[35450378]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	21910.0	nM	PMID[33744443]
NPT3722	Cell line	4T1	Mus musculus	IC50	n.a.	n.a.	n.a.	PMID[33813152]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	43800.0	nM	PMID[35272009]
NPT547	Cell line	BGC-823	Homo sapiens	IC50	=	15630.0	nM	PMID[35341920]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	6940.0	nM	PMID[35341920]
NPT65	Cell line	HepG2	Homo sapiens	IC50	>	250000.0	nM	PMID[34274829]
NPT2290	Cell line	CAL-27	Homo sapiens	Activity	=	90.0	%	PMID[35450378]
NPT2615	Cell line	HEK-293T	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[35450378]
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[34710745]
NPT2290	Cell line	CAL-27	Homo sapiens	Activity	=	210.0	%	PMID[35450378]
NPT1216	Cell line	FaDu	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[35450378]
NPT2290	Cell line	CAL-27	Homo sapiens	Activity	=	92.0	%	PMID[35450378]
NPT2290	Cell line	CAL-27	Homo sapiens	Activity	=	64.0	%	PMID[35450378]
NPT2290	Cell line	CAL-27	Homo sapiens	Activity	=	143.0	%	PMID[35450378]
NPT400	Cell line	MDA-MB-435	Homo sapiens	IC50	=	17100.0	nM	PMID[33813152]
NPT1759	Cell line	FM3A	Mus musculus	Selective toxicity	=	0.82	n.a.	PMID[15026051]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	22000.0	nM	PMID[15026051]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	50.1	nM	PMID[20349996]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	28.0	nM	PMID[20349996]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	182.4	nM	PMID[20349996]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	>=	70.0	%	PMID[20349996]
NPT4348	Organism	Brassica rapa subsp. campestris	Brassica rapa subsp. campestris	GI	=	20.16	%	PMID[22469592]
NPT4348	Organism	Brassica rapa subsp. campestris	Brassica rapa subsp. campestris	GI	=	53.71	%	PMID[22469592]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	8250.0	nM	PMID[31812035]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	>	27700.0	nM	PMID[31812035]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	DOI[10.6019/CHEMBL4651402]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	>	50.0	n.a.	PMID[36876904]
NPT29281	Protein complex	Cyclin-dependent kinase 1/cyclin B	Homo sapiens	IC50	=	17000.0	nM	PMID[34332400]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	4.84	n.a.	PMID[36876904]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	1.33	n.a.	PMID[34995924]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	1.26	n.a.	PMID[36876904]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	>	27700.0	nM	PMID[37696205]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	n.a.	n.a.	n.a.	PMID[35551033]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	5.0	%	PMID[33682417]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	0.8	%	PMID[33682417]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	8250.0	nM	PMID[34274829]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	27777.8	nM	PMID[35551033]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	>	3.36	n.a.	PMID[37696205]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	>	27700.0	nM	PMID[34274829]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	1.52	n.a.	PMID[36876904]
NPT29853	Organism	Bipolaris maydis	Bipolaris maydis	Activity	=	22.7	%	PMID[34954591]
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	=	93.0	%	PMID[33813152]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	8250.0	nM	PMID[37696205]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	8250.0	nM	PMID[35551033]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	130000.0	nM	PMID[20329729]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	130000.0	nM	PMID[21983333]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	32000.0	nM	PMID[22770529]
NPT22078	Protein family	Glycogen synthase kinase-3	Sus scrofa	IC50	=	19000.0	nM	PMID[22998443]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Imax	=	40.31	%	PMID[21060288]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	34.1	%	PMID[23279863]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	15.3	%	PMID[23279863]
NPT22078	Protein family	Glycogen synthase kinase-3	Sus scrofa	IC50	>	10000.0	nM	PMID[27676471]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Inhibition	=	30.8	%	PMID[23291116]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	230.0	nM	PMID[24980054]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	3700.0	nM	PMID[24980054]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	3700.0	nM	PMID[24980054]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	230.0	nM	PMID[24980054]
NPT3576	Organism	Onchocerca volvulus	Onchocerca volvulus	Inhibition	=	57.0	%	PMID[25815157]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	46700.0	nM	PMID[26555243]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	42800.0	nM	PMID[26555243]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	7200.0	nM	PMID[26896709]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	70360.0	nM	DOI[10.1039/C5MD00581G]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	62450.0	nM	DOI[10.1039/C5MD00581G]
NPT22078	Protein family	Glycogen synthase kinase-3	Sus scrofa	IC50	<	10000.0	nM	PMID[28487075]
NPT24180	Cell line	Pancreatic beta cells	n.a.	EC50	=	7480.0	nM	PMID[32077280]
NPT24180	Cell line	Pancreatic beta cells	n.a.	Efficacy	=	60.0	%	PMID[32077280]
NPT29946	Organism	Echinococcus granulosus	Echinococcus granulosus	Activity	n.a.	n.a.	n.a.	PMID[38069814]
NPT29946	Organism	Echinococcus granulosus	Echinococcus granulosus	Activity	=	27.75	g	PMID[38069814]
NPT29946	Organism	Echinococcus granulosus	Echinococcus granulosus	Activity	=	56.93	%	PMID[38069814]
NPT29946	Organism	Echinococcus granulosus	Echinococcus granulosus	Activity	=	54.4	%	PMID[38069814]
NPT30106	Protein family	cAMP-dependent protein kinase (PKA)	Homo sapiens	IC50	>	250000.0	nM	PMID[33528252]
NPT29946	Organism	Echinococcus granulosus	Echinococcus granulosus	Activity	=	22.68	g	PMID[38069814]
NPT29946	Organism	Echinococcus granulosus	Echinococcus granulosus	Activity	=	24.77	g	PMID[38069814]
NPT29946	Organism	Echinococcus granulosus	Echinococcus granulosus	Activity	=	25.14	g	PMID[38069814]
NPT29946	Organism	Echinococcus granulosus	Echinococcus granulosus	Activity	=	51.2	%	PMID[38069814]
NPT29946	Organism	Echinococcus granulosus	Echinococcus granulosus	Activity	=	26.55	g	PMID[38069814]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	500.0	ug.mL-1	PMID[34954591]
NPT29946	Organism	Echinococcus granulosus	Echinococcus granulosus	Activity	=	23.4	g	PMID[38069814]
NPT30024	Protein complex	Cyclin-dependent kinase 5/CDK5 activator 1	Homo sapiens	IC50	=	20000.0	nM	PMID[34332400]
NPT29946	Organism	Echinococcus granulosus	Echinococcus granulosus	Activity	=	67.17	%	PMID[38069814]
NPT30024	Protein complex	Cyclin-dependent kinase 5/CDK5 activator 1	Homo sapiens	IC50	>	10000.0	nM	PMID[36876904]
NPT29946	Organism	Echinococcus granulosus	Echinococcus granulosus	Activity	=	100.0	%	PMID[38069814]
NPT29946	Organism	Echinococcus granulosus	Echinococcus granulosus	Activity	=	55.97	%	PMID[38069814]
NPT29946	Organism	Echinococcus granulosus	Echinococcus granulosus	Activity	=	46.13	%	PMID[38069814]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	520.0	nM	PMID[11473435]
NPT117	Organism	Echinochloa crus-galli	Echinochloa crus-galli	GI	=	10.82	%	PMID[22469592]
NPT117	Organism	Echinochloa crus-galli	Echinochloa crus-galli	GI	=	32.49	%	PMID[22469592]
NPT1018	Organism	Trypanosoma brucei	Trypanosoma brucei	IC50	=	74000.0	nM	PMID[24980054]
NPT23193	Cell line	Bel7402/5-FU	Homo sapiens	Activity	=	17.12	%	PMID[30851694]
NPT23193	Cell line	Bel7402/5-FU	Homo sapiens	Activity	=	6.24	%	PMID[30851694]
NPT23193	Cell line	Bel7402/5-FU	Homo sapiens	Activity	=	2.68	%	PMID[30851694]
NPT23193	Cell line	Bel7402/5-FU	Homo sapiens	Activity	=	73.96	%	PMID[30851694]
NPT30135	Protein family	Protein kinase C (PKC)	Homo sapiens	IC50	>	250000.0	nM	PMID[33528252]
NPT21742	Cell line	L02	Homo sapiens	IC50	=	25090.0	nM	PMID[35341920]
NPT2254	Organism	Schistosoma mansoni	Schistosoma mansoni	In vitro activity	n.a.	n.a.	n.a.	Using ChEMBL to complement schistosome drug discovery
NPT2	Others	Unspecified	n.a.	Ki	=	49.0	nM	PMID[15013009]
NPT2	Others	Unspecified	n.a.	IC50	>	250000.0	nM	PMID[11909733]
NPT2	Others	Unspecified	n.a.	Activity	=	85.0	%	PMID[17850214]
NPT2	Others	Unspecified	n.a.	Activity	=	72.0	%	PMID[17850214]
NPT2	Others	Unspecified	n.a.	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	281.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	50.0	n.a.	PMID[22335895]
NPT2	Others	Unspecified	n.a.	Ratio	=	0.3	n.a.	PMID[22770529]
NPT2	Others	Unspecified	n.a.	IC50	>=	10000.0	nM	PMID[25248682]
NPT2	Others	Unspecified	n.a.	IC50	>	10000.0	nM	PMID[25248682]
NPT2	Others	Unspecified	n.a.	IC50	=	1800.0	nM	PMID[22998443]
NPT2	Others	Unspecified	n.a.	IC50	=	18000.0	nM	PMID[22998443]
NPT2	Others	Unspecified	n.a.	IC50	=	1500.0	nM	PMID[23237976]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	5011.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	74000.0	nM	PMID[24980054]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT24168	Protein complex	Casein kinase I delta/epsilon	Homo sapiens	IC50	=	1500.0	nM	PMID[27474927]
NPT2	Others	Unspecified	n.a.	IC50	<	10000.0	nM	PMID[25248682]
NPT24179	Cell line	MDCK-II	Canis lupus familiaris	GI50	=	2420.0	nM	PMID[27280693]
NPT24179	Cell line	MDCK-II	Canis lupus familiaris	GI50	=	2300.0	nM	PMID[27280693]
NPT2705	Organism	Alternaria solani	Alternaria solani	Activity	=	15.7	%	PMID[34954591]
NPT30076	Protein complex	Cyclin-dependent kinase 2/cyclin A	Homo sapiens	IC50	=	33000.0	nM	PMID[34332400]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	8.5	%	PMID[23279863]
NPT32	Organism	Mus musculus	Mus musculus	MED	=	6.0	mg kg-1	PMID[32003560]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	2.0	n.a.	PMID[32003560]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[34098466]
NPT1327	Organism	Lipaphis erysimi	Lipaphis erysimi	mortality	=	49.62	%	PMID[21060288]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Caenorhabditis elegans	n.a.	Drug uptake	=	0.052	nmol/mg	PMID[25815157]
n.a.	n.a.	permeability	=	44.6	10^-6 cm/s	PMID[34098466]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Mus musculus	LD50	=	59.0	mg.kg-1	PMID[23291116]
-	Echinococcus granulosus	LC50	=	134930.0	nM	PMID[38069814]

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● 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>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	34123
0.1-0.2	14922
0.2-0.3	695
0.3-0.4	73
0.4-0.5	30
0.5-0.6	7
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7551	Intermediate Similarity	NPC122436
0.7551	Intermediate Similarity	NPC479097
0.74	Intermediate Similarity	NPC479095
0.74	Intermediate Similarity	NPC260434
0.7255	Intermediate Similarity	NPC146472
0.68	Remote Similarity	NPC176538
0.6379	Remote Similarity	NPC60621
0.6167	Remote Similarity	NPC101350
0.5918	Remote Similarity	NPC179787
0.5781	Remote Similarity	NPC235685
0.5522	Remote Similarity	NPC91868
0.5472	Remote Similarity	NPC175899
0.5357	Remote Similarity	NPC292958
0.5094	Remote Similarity	NPC603809
0.5072	Remote Similarity	NPC63971

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>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5113
0.1-0.2	3935
0.2-0.3	102
0.3-0.4	0
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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