NPASS Compound

Structure

NPC473417 OpenBabel07101718222D 28 31 0 0 0 0 0 0 0 0999 V2000 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 17 2 0 0 0 0 6 19 2 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	407.16
Volume:	391.43
LogP:	4.855
LogD:	4.177
LogS:	-4.851
# Rotatable Bonds:	5
TPSA:	9.72
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	7

MedChem Properties

QED Drug-Likeness Score:	0.709
Synthetic Accessibility Score:	2.352
Fsp3:	0.429
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.777
MDCK Permeability:	1.2986938600079156e-05
Pgp-inhibitor:	0.999
Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.003
20% Bioavailability (F20%):	0.987
30% Bioavailability (F30%):	0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.999
Plasma Protein Binding (PPB):	92.40949249267578%
Volume Distribution (VD):	4.19
Pgp-substrate:	3.7423853874206543%

ADMET: Metabolism

CYP1A2-inhibitor:	0.492
CYP1A2-substrate:	0.933
CYP2C19-inhibitor:	0.22
CYP2C19-substrate:	0.981
CYP2C9-inhibitor:	0.011
CYP2C9-substrate:	0.386
CYP2D6-inhibitor:	0.984
CYP2D6-substrate:	0.944
CYP3A4-inhibitor:	0.093
CYP3A4-substrate:	0.912

ADMET: Excretion

Clearance (CL):	14.283
Half-life (T1/2):	0.006

ADMET: Toxicity

hERG Blockers:	0.99
Human Hepatotoxicity (H-HT):	0.578
Drug-inuced Liver Injury (DILI):	0.83
AMES Toxicity:	0.014
Rat Oral Acute Toxicity:	0.89
Maximum Recommended Daily Dose:	0.918
Skin Sensitization:	0.343
Carcinogencity:	0.112
Eye Corrosion:	0.003
Eye Irritation:	0.009
Respiratory Toxicity:	0.961

Download Data

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

Natural Product: NPC473417

Natural Product ID:	NPC473417
*Common Name:**	Trifluoperazine
IUPAC Name:	10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
Synonyms:	Amylozine; Stelazine; Stelazine Fte; Trifluoperazine
Standard InCHIKey:	ZEWQUBUPAILYHI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
SMILES:	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL422
PubChem CID:	5566
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000002] Organoheterocyclic compounds [CHEMONTID:0000309] Benzothiazines [CHEMONTID:0000310] Phenothiazines

*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
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11076555]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	Roots	n.a.	n.a.	PMID[11459643]
NPO9646	Crotalaria pallida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12662101]
NPO9646	Crotalaria pallida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15013012]
NPO10262	Crotalaria assamica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15013012]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1517743]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8277318]
NPO10262	Crotalaria assamica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9646	Crotalaria pallida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10262	Crotalaria assamica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO10262	Crotalaria assamica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9646	Crotalaria pallida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	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	9
EC50	5
ED50	6
GI50	1
IC50	67
Kd	15
Ki	14
MIC	16
Others	137
Potency	118

Activity Type	# Activity
Cell Line	40
CELL-LINE	7
Individual Protein	142
NON-MOLECULAR	23
Organism	47
Others	95
PHENOTYPE	17
PROTEIN COMPLEX	2
Protein Family	10
SINGLE PROTEIN	1
TISSUE	2
Uncleic Acid	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1858	Individual Protein	Dopamine D2 receptor	Rattus norvegicus	Ki	=	2.2	nM	PMID[564774]
NPT288	Individual Protein	Serotonin 1a (5-HT1a) receptor	Rattus norvegicus	Ki	=	411.0	nM	PMID[564774]
NPT1858	Individual Protein	Dopamine D2 receptor	Rattus norvegicus	IC50	=	16.0	nM	PMID[564779]
NPT1858	Individual Protein	Dopamine D2 receptor	Rattus norvegicus	Bmax	=	207.0	fM (mg of protein)-1	PMID[564779]
NPT1858	Individual Protein	Dopamine D2 receptor	Rattus norvegicus	Kd	=	0.5322	nM	PMID[564779]
NPT3102	Individual Protein	Beta-glucuronidase	Rattus norvegicus	IC50	=	7800.0	nM	PMID[564784]
NPT3103	Individual Protein	Lysozyme C	Rattus norvegicus	IC50	=	9000.0	nM	PMID[564784]
NPT5187	Cell Line	MCF7-DOX	Homo sapiens	MDR ratio	=	3.4	n.a.	PMID[564785]
NPT5224	Individual Protein	NS3	Hepatitis C virus	IC50	=	700.0	nM	PMID[564788]
NPT4110	Individual Protein	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase	Homo sapiens	Ki	=	8.0	nM	PMID[564789]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	15.0	nM	PMID[564789]
NPT4111	Individual Protein	C-8 sterol isomerase	Saccharomyces cerevisiae S288c	Ki	=	500.0	nM	PMID[564789]
NPT2740	Cell Line	Neutrophils		Activity	=	5.48	nmol	PMID[564790]
NPT2740	Cell Line	Neutrophils		Activity	=	28.0	nmol	PMID[564790]
NPT2740	Cell Line	Neutrophils		Activity	=	0.54	nmol	PMID[564790]
NPT2740	Cell Line	Neutrophils		Inhibition	=	1.7	%	PMID[564790]
NPT2740	Cell Line	Neutrophils		Inhibition	=	79.5	%	PMID[564790]
NPT2740	Cell Line	Neutrophils		Inhibition	=	24.2	%	PMID[564790]
NPT2740	Cell Line	Neutrophils		Activity	=	1.23	nmol	PMID[564790]
NPT2740	Cell Line	Neutrophils		Activity	=	3.4	nmol	PMID[564790]
NPT2740	Cell Line	Neutrophils		Inhibition	=	83.3	%	PMID[564790]
NPT2740	Cell Line	Neutrophils		IC50	=	6600.0	nM	PMID[564790]
NPT2740	Cell Line	Neutrophils		Activity	=	2.1	nmol	PMID[564790]
NPT2740	Cell Line	Neutrophils		Inhibition	=	27.6	%	PMID[564790]
NPT2740	Cell Line	Neutrophils		Inhibition	=	55.4	%	PMID[564790]
NPT2740	Cell Line	Neutrophils		IC50	=	2700.0	nM	PMID[564790]
NPT492	Cell Line	Caco-2	Homo sapiens	IC10	=	11.3	uM	PMID[564791]
NPT242	Individual Protein	Dopamine D1 receptor	Homo sapiens	Activity	=	96.0	%	PMID[564793]
NPT243	Individual Protein	Dopamine D2 receptor	Homo sapiens	Activity	=	100.0	%	PMID[564793]
NPT244	Individual Protein	Dopamine D3 receptor	Homo sapiens	Activity	=	99.0	%	PMID[564793]
NPT290	Individual Protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	Activity	=	99.0	%	PMID[564793]
NPT292	Individual Protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	Activity	=	91.0	%	PMID[564793]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	136.58	%	PMID[564796]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	111.52	%	PMID[564796]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	94.28	%	PMID[564796]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	76.62	%	PMID[564796]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	105.6	%	PMID[564796]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	109.0	%	PMID[564796]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	124.78	%	PMID[564796]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	105.72	%	PMID[564796]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	364.24	%	PMID[564796]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	520.24	%	PMID[564796]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	1010.35	%	PMID[564796]
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Inhibition	=	2.8	%	PMID[564797]
NPT1621	Individual Protein	Calmodulin	Homo sapiens	Kd	=	1000.0	nM	PMID[564799]
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	11220.2	nM	PMID[564804]
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	=	11220.2	nM	PMID[564805]
NPT537	Individual Protein	Ras-related protein Rab-9A	Homo sapiens	Potency	=	58047.9	nM	PMID[564806]
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	31622.8	nM	PMID[564805]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	15848.9	nM	PMID[564808]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	1258.9	nM	PMID[564807]
NPT213	Individual Protein	Cytochrome P450 2C19	Homo sapiens	Potency	=	12589.3	nM	PMID[564805]
NPT213	Individual Protein	Cytochrome P450 2C19	Homo sapiens	Potency	=	1995.3	nM	PMID[564809]
NPT213	Individual Protein	Cytochrome P450 2C19	Homo sapiens	Potency	=	7943.3	nM	PMID[564804]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	44668.4	nM	PMID[564807]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	35481.3	nM	PMID[564808]
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	63095.7	nM	PMID[564807]
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	25118.9	nM	PMID[564809]
NPT6188	Individual Protein	NADPH oxidase 1	Homo sapiens	IC50	>	17000.0	nM	PMID[564810]
NPT583	Individual Protein	Inositol monophosphatase 1	Rattus norvegicus	Potency	=	1412.5	nM	PMID[564808]
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Potency	=	25118.9	nM	PMID[564805]
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	10000.0	nM	PMID[564804]
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	25118.9	nM	PMID[564805]
NPT538	Individual Protein	Niemann-Pick C1 protein	Homo sapiens	Potency	=	58047.9	nM	PMID[564806]
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	15848.9	nM	PMID[564805]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	199.5	nM	PMID[564805]
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	19952.6	nM	PMID[564805]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	1000.0	nM	PMID[564804]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	10000.0	nM	PMID[564804]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	1995.3	nM	PMID[564805]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	316.2	nM	PMID[564809]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	15848.9	nM	PMID[564805]
NPT6190	Individual Protein	Pleiotropic ABC efflux transporter of multiple drugs	Saccharomyces cerevisiae S288c	IC50	=	1400.0	nM	PMID[564813]
NPT6190	Individual Protein	Pleiotropic ABC efflux transporter of multiple drugs	Saccharomyces cerevisiae S288c	INH	=	8.3	uM	PMID[564813]
NPT61	Individual Protein	Beta-glucocerebrosidase	Homo sapiens	Potency	n.a.	25118.9	nM	PMID[564808]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	16353.5	nM	PMID[564806]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	20596.2	nM	PMID[564806]
NPT532	Individual Protein	Lysine-specific demethylase 4A	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[564817]
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[564804]
NPT242	Individual Protein	Dopamine D1 receptor	Homo sapiens	Potency	n.a.	891.3	nM	PMID[564806]
NPT242	Individual Protein	Dopamine D1 receptor	Homo sapiens	Potency	n.a.	129.9	nM	PMID[564806]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	11220.2	nM	PMID[564804]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	26679.5	nM	PMID[564806]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[564809]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	31622.8	nM	PMID[564806]
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[564805]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	20587.8	nM	PMID[564806]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	1995.26	nM	PMID[564805]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	10000.0	nM	PMID[564804]
NPT213	Individual Protein	Cytochrome P450 2C19	Homo sapiens	AC50	=	7943.28	nM	PMID[564804]
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	630.96	nM	PMID[564804]
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	1000.0	nM	PMID[564805]
NPT213	Individual Protein	Cytochrome P450 2C19	Homo sapiens	AC50	=	12589.25	nM	PMID[564805]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	15848.93	nM	PMID[564805]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	1000.0	nM	PMID[564804]
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	56234.1	nM	PMID[564806]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	17782.8	nM	PMID[564806]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	79432.8	nM	PMID[564817]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	52673.2	nM	PMID[564806]
NPT65	Cell Line	HepG2	Homo sapiens	Potency	n.a.	25118.9	nM	PMID[564817]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	18887.6	nM	PMID[564806]
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[564817]
NPT71	Cell Line	HEK293	Homo sapiens	Potency	n.a.	7304.8	nM	PMID[564806]
NPT71	Cell Line	HEK293	Homo sapiens	Potency	n.a.	1258.9	nM	PMID[564817]
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Potency	n.a.	28183.8	nM	PMID[564806]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[564806]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	56234.1	nM	PMID[564809]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[564804]
NPT445	Individual Protein	Peripheral myelin protein 22	Rattus norvegicus	Potency	n.a.	18105.6	nM	PMID[564809]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	23109.3	nM	PMID[564817]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	26608.6	nM	PMID[564809]
NPT477	Individual Protein	DNA dC->dU-editing enzyme APOBEC-3G	Homo sapiens	Potency	n.a.	22387.2	nM	PMID[564817]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	29092.9	nM	PMID[564817]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[564804]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	19952.6	nM	PMID[564806]
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	8912.5	nM	PMID[564817]
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency	n.a.	25118.9	nM	PMID[564817]
NPT1043	Individual Protein	Glycoprotein hormones alpha chain	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[564817]
NPT2556	Individual Protein	DNA-dependent protein kinase	Homo sapiens	IC50	=	100000.0	nM	PMID[564832]
NPT6513	Individual Protein	Emopamil-binding protein-like	Homo sapiens	Ki	=	3.9	nM	PMID[564834]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	16360.1	nM	PMID[564817]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	4610.9	nM	PMID[564835]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	3719.2	nM	PMID[564836]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	6613.8	nM	PMID[564836]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	20596.2	nM	PMID[564817]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	5173.5	nM	PMID[564835]
NPT1274	Individual Protein	DNA repair protein RAD52 homolog	Homo sapiens	AC50	=	13000.0	nM	PMID[564817]
NPT589	Individual Protein	Serum albumin	Bos taurus	logKd	=	4.67	n.a.	PMID[564839]
NPT589	Individual Protein	Serum albumin	Bos taurus	log K	=	3.8	n.a.	PMID[564839]
NPT619	Individual Protein	Serum albumin	Rattus norvegicus	Kd	=	14000.0	nM	PMID[564844]
NPT1820	Cell Line	NCI-H1650	Homo sapiens	GI50	=	12200.0	nM	PMID[564845]
NPT242	Individual Protein	Dopamine D1 receptor	Homo sapiens	Inhibition	>	95.0	%	PMID[564845]
NPT243	Individual Protein	Dopamine D2 receptor	Homo sapiens	Inhibition	>	95.0	%	PMID[564845]
NPT244	Individual Protein	Dopamine D3 receptor	Homo sapiens	Inhibition	>	95.0	%	PMID[564845]
NPT245	Individual Protein	Dopamine D4 receptor	Homo sapiens	Inhibition	=	73.0	%	PMID[564845]
NPT1811	Individual Protein	Dopamine D5 receptor	Homo sapiens	Inhibition	=	81.0	%	PMID[564845]
NPT245	Individual Protein	Dopamine D4 receptor	Homo sapiens	Inhibition	>	95.0	%	PMID[564845]
NPT1811	Individual Protein	Dopamine D5 receptor	Homo sapiens	Inhibition	>	95.0	%	PMID[564845]
NPT549	Individual Protein	Calmodulin	Bos taurus	Kd	=	3400.0	nM	PMID[564847]
NPT549	Individual Protein	Calmodulin	Bos taurus	Kd	=	5000.0	nM	PMID[564847]
NPT3567	Individual Protein	Calcium-dependent protein kinase 4	Plasmodium falciparum (isolate 3D7)	Ki	=	150000.0	nM	PMID[564853]
NPT1535	Cell Line	U-87 MG	Homo sapiens	Efficacy	=	79.0	%	PMID[564854]
NPT1535	Cell Line	U-87 MG	Homo sapiens	Efficacy	=	82.0	%	PMID[564854]
NPT1535	Cell Line	U-87 MG	Homo sapiens	IC50	=	9900.0	nM	PMID[564854]
NPT1535	Cell Line	U-87 MG	Homo sapiens	EC50	=	13500.0	nM	PMID[564854]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	21580.0	nM	PMID[564856]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	11330.0	nM	PMID[564856]
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	=	15890.0	nM	PMID[564856]
NPT83	Cell Line	MCF7	Homo sapiens	Inhibition	=	63.8	%	PMID[564856]
NPT5536	Individual Protein	Sarcoplasmic/endoplasmic reticulum calcium ATP-ase	Oryctolagus cuniculus	IC50	=	45000.0	nM	PMID[564857]
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	201800.0	nM	PMID[564772]
NPT35	Others	n.a.		Log S	=	-4.52	n.a.	PMID[564773]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	0.5	mg.kg-1	PMID[564774]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	1.7	mg.kg-1	PMID[564774]
NPT1776	Protein Family	Serotonin 1 (5-HT1) receptor	Rattus norvegicus	Ki	>	1000.0	nM	PMID[564774]
NPT1777	Protein Family	Serotonin 2 (5-HT2) receptor	Rattus norvegicus	Ki	=	5.2	nM	PMID[564774]
NPT968	Protein Family	Adrenergic receptor alpha-1	Rattus norvegicus	Ki	=	29.3	nM	PMID[564774]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	10100.0	nM	PMID[564775]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	12800.0	nM	PMID[564775]
NPT1774	Protein Family	Sodium channel alpha subunits; brain (Types I, II, III)	Homo sapiens	IC50	=	5000.0	nM	PMID[564776]
NPT1774	Protein Family	Sodium channel alpha subunits; brain (Types I, II, III)	Homo sapiens	Inhibition	=	79.8	%	PMID[564776]
NPT2	Others	Unspecified		IC50	=	500000.0	nM	PMID[564777]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	0.52	mg.kg-1	PMID[564778]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Loss	=	1.2	%	PMID[564778]
NPT968	Protein Family	Adrenergic receptor alpha-1	Rattus norvegicus	IC50	=	350.0	nM	PMID[564779]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	6.9	mg.kg-1	PMID[564779]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	3.0	mg.kg-1	PMID[564779]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	6.5	mg.kg-1	PMID[564779]
NPT1777	Protein Family	Serotonin 2 (5-HT2) receptor	Rattus norvegicus	Bmax	=	53.43	fM (mg of protein)-1	PMID[564779]
NPT1777	Protein Family	Serotonin 2 (5-HT2) receptor	Rattus norvegicus	Kd	=	1.043	nM	PMID[564779]
NPT991	Individual Protein	Trypanothione reductase	Trypanosoma cruzi	IC50	=	72000.0	nM	PMID[564780]
NPT991	Individual Protein	Trypanothione reductase	Trypanosoma cruzi	Ki	=	23000.0	nM	PMID[564780]
NPT35	Others	n.a.		pKa	=	3.9	n.a.	PMID[564781]
NPT35	Others	n.a.		pKa	=	8.1	n.a.	PMID[564781]
NPT27	Others	Unspecified		Log k'	=	3.076	n.a.	PMID[564782]
NPT27	Others	Unspecified		Log k'	=	2.58	n.a.	PMID[564782]
NPT35	Others	n.a.		LogD	=	1.775	n.a.	PMID[564782]
NPT35	Others	n.a.		LogD	=	1.96	n.a.	PMID[564782]
NPT35	Others	n.a.		LogD	=	8.1	n.a.	PMID[564782]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Papp	=	3.9	n.a.	PMID[564782]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Log 1/ED50	=	2.92	n.a.	PMID[564782]
NPT2	Others	Unspecified		Log K	=	3.91	n.a.	PMID[564782]
NPT2	Others	Unspecified		Activity	=	1.69	n.a.	PMID[564782]
NPT1284	Protein Family	Protein kinase C (PKC)	Rattus norvegicus	IC50	=	500000.0	nM	PMID[564783]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	6600.0	nM	PMID[564784]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	2700.0	nM	PMID[564784]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	14700.0	nM	PMID[564786]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ki	=	6500.0	nM	PMID[564787]
NPT35	Others	n.a.		pKa	=	4.04	n.a.	PMID[564787]
NPT35	Others	n.a.		pKa	=	7.61	n.a.	PMID[564787]
NPT35	Others	n.a.		pKa	=	7.81	n.a.	PMID[564787]
NPT35	Others	n.a.		pKa	=	8.1	n.a.	PMID[564787]
NPT2	Others	Unspecified		IC50	=	13200.0	nM	PMID[564792]
NPT2	Others	Unspecified		IC50	=	12700.0	nM	PMID[564792]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	7.6	ug.mL-1	PMID[564793]
NPT92	Individual Protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	Activity	=	76.0	%	PMID[564793]
NPT35	Others	n.a.		LogP	=	5.03	n.a.	PMID[564794]
NPT35	Others	n.a.		pKa	=	8.08	n.a.	PMID[564795]
NPT35	Others	n.a.		LogP	=	5.03	n.a.	PMID[564795]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	12200.0	nM	PMID[564798]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	13200.0	nM	PMID[564798]
NPT1284	Protein Family	Protein kinase C (PKC)	Rattus norvegicus	IC50	=	30.0	ug.mL-1	PMID[564800]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	11900.0	nM	PMID[564801]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	12500.0	nM	PMID[564801]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	6000.0	nM	PMID[564802]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	1024.0	ug.mL-1	PMID[564803]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	64.0	ug.mL-1	PMID[564803]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	32.0	ug.mL-1	PMID[564803]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Potency	=	3264.3	nM	PMID[564806]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	31622.8	nM	PMID[564807]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PMID[564807]
NPT940	Individual Protein	Serine/threonine-protein kinase mTOR	Homo sapiens	Potency	=	16481.6	nM	PMID[564806]
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	19952.6	nM	PMID[564805]
NPT940	Individual Protein	Serine/threonine-protein kinase mTOR	Homo sapiens	Potency	=	14689.2	nM	PMID[564806]
NPT95	Individual Protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	10000.0	nM	PMID[564805]
NPT96	Individual Protein	Thrombopoietin	Homo sapiens	Potency	=	15848.9	nM	PMID[564805]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	50000.0	nM	PMID[564812]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	IC50	=	12350.0	nM	PMID[564812]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	IC50	=	12260.0	nM	PMID[564812]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	IC50	=	3150.0	nM	PMID[564812]
NPT26495	SINGLE PROTEIN	Snq2p	Saccharomyces cerevisiae (strain Lalvin EC1118 / Prise de mousse)(Baker's yeast)	INH	=	6.9	uM	PMID[564813]
NPT2	Others	Unspecified		INH	=	9.8	uM	PMID[564813]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	Composite Activity - Active	=	0.0	n.a.	PMID[564816]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	Composite Activity - Marginal	=	0.0	n.a.	PMID[564816]
NPT800	Individual Protein	M-phase phosphoprotein 8	Homo sapiens	Potency	n.a.	37685.8	nM	PMID[564806]
NPT2	Others	Unspecified		Potency	n.a.	9200.0	nM	PMID[564806]
NPT27	Others	Unspecified		logP(lung)	=	1.33	n.a.	PMID[564819]
NPT2	Others	Unspecified		Kd	=	5700.0	nM	PMID[564820]
NPT2	Others	Unspecified		Kd	=	2100.0	nM	PMID[564820]
NPT2	Others	Unspecified		Kd	=	1000.0	nM	PMID[564820]
NPT2	Others	Unspecified		Kd	=	800.0	nM	PMID[564820]
NPT2	Others	Unspecified		Kd	=	500.0	nM	PMID[564820]
NPT2	Others	Unspecified		Ki	=	24.2	nM	PMID[564820]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	9528.3	nM	PMID[564809]
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	18887.6	nM	PMID[564806]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	16944.1	nM	PMID[564809]
NPT2	Others	Unspecified		Potency	n.a.	29092.9	nM	PMID[564821]
NPT2	Others	Unspecified		Potency	n.a.	29092.9	nM	PMID[564822]
NPT2	Others	Unspecified		Potency	n.a.	29092.9	nM	PMID[564807]
NPT2	Others	Unspecified		Potency	n.a.	29092.9	nM	PMID[564823]
NPT2	Others	Unspecified		Potency	n.a.	29092.9	nM	PMID[564809]
NPT2	Others	Unspecified		Potency	n.a.	29092.9	nM	PMID[564808]
NPT2	Others	Unspecified		Potency	n.a.	35481.3	nM	PMID[564817]
NPT2	Others	Unspecified		Potency	n.a.	6510.4	nM	PMID[564806]
NPT2	Others	Unspecified		Potency	n.a.	29092.9	nM	PMID[564805]
NPT2	Others	Unspecified		Potency	n.a.	29092.9	nM	PMID[564824]
NPT2	Others	Unspecified		Potency	n.a.	29092.9	nM	PMID[564804]
NPT694	Individual Protein	UDP-glucuronosyltransferase 1-3	Homo sapiens	Activity	=	0.0	pm/min/mg	PMID[564825]
NPT902	Individual Protein	UDP-glucuronosyltransferase 1A4	Homo sapiens	Activity	=	165.0	pm/min/mg	PMID[564826]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	=	6226.0	nM	PMID[564827]
NPT98	Individual Protein	HERG	Homo sapiens	Ki	=	5100.8	nM	PMID[564827]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	LTKB_BD DILI severity score	=	2.0	n.a.	PMID[564828]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_bilirubinemia	=	0.0	n.a.	PMID[564829]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholecystitis	=	0.0	n.a.	PMID[564829]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholelithiasis	=	0.0	n.a.	PMID[564829]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cirrhosis	=	0.0	n.a.	PMID[564829]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_elevated liver function tests	=	0.0	n.a.	PMID[564829]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic failure	=	0.0	n.a.	PMID[564829]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic necrosis	=	0.0	n.a.	PMID[564829]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatitis	=	0.0	n.a.	PMID[564829]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatomegaly	=	0.0	n.a.	PMID[564829]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_jaundice	=	1.0	n.a.	PMID[564829]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver disease	=	0.0	n.a.	PMID[564829]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver fatty	=	0.0	n.a.	PMID[564829]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver function tests abnormal	=	0.0	n.a.	PMID[564829]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_Combined Scores	=	1.0	n.a.	PMID[564829]
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Potency	n.a.	52119.4	nM	PMID[564806]
NPT2	Others	Unspecified		Potency	n.a.	22793.6	nM	PMID[564809]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	10900.0	nM	PMID[564830]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	6300.0	nM	PMID[564830]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	7200.0	nM	PMID[564830]
NPT2	Others	Unspecified		Potency	n.a.	28183.8	nM	PMID[564817]
NPT2	Others	Unspecified		Potency	n.a.	11220.2	nM	PMID[564817]
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	2000.0	nM	PMID[564831]
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	2190.0	nM	PMID[564831]
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	1700.0	nM	PMID[564831]
NPT2	Others	Unspecified		Ratio Ki	=	52.0	n.a.	PMID[564834]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	2.0	n.a.	PMID[564837]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	0.0	%	PMID[564837]
NPT2	Others	Unspecified		Hepatotoxicity (acute)	=	5.0	n.a.	PMID[564837]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	0.0	%	PMID[564837]
NPT2	Others	Unspecified		Hepatotoxicity (cytolytic)	=	0.0	n.a.	PMID[564837]
NPT2	Others	Unspecified		Hepatotoxicity (choleostasis)	=	4.0	n.a.	PMID[564837]
NPT2	Others	Unspecified		Hepatotoxicity (severe hepatitis)	=	0.0	n.a.	PMID[564837]
NPT2	Others	Unspecified		Hepatotoxicity (chronic liver disease)	=	0.0	n.a.	PMID[564837]
NPT2	Others	Unspecified		Hepatotoxicity (cirrhosis)	=	1.0	n.a.	PMID[564837]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[564837]
NPT2	Others	Unspecified		Hepatotoxicity (association with vascular disease)	=	0.0	n.a.	PMID[564837]
NPT2	Others	Unspecified		Hepatotoxicity (steatosis)	=	0.0	n.a.	PMID[564837]
NPT2	Others	Unspecified		Hepatotoxicity (malignant tumour)	=	0.0	n.a.	PMID[564837]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[564837]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	n.a.	1.1	nM	PMID[564838]
NPT2	Others	Unspecified		Potency	n.a.	22387.2	nM	PMID[564817]
NPT2	Others	Unspecified		Potency	n.a.	14125.4	nM	PMID[564835]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	n.a.	472.8	nM	PMID[564838]
NPT2	Others	Unspecified		Potency	n.a.	22387.2	nM	PMID[564835]
NPT2	Others	Unspecified		Potency	n.a.	15848.9	nM	PMID[564836]
NPT2	Others	Unspecified		Potency	n.a.	12589.3	nM	PMID[564804]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	n.a.	10.6	nM	PMID[564838]
NPT2	Others	Unspecified		Potency	n.a.	7943.3	nM	PMID[564804]
NPT2	Others	Unspecified		Potency	n.a.	7079.5	nM	PMID[564836]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	n.a.	84.1	nM	PMID[564838]
NPT2	Others	Unspecified		Potency	n.a.	7943.3	nM	PMID[564835]
NPT2	Others	Unspecified		Potency	n.a.	3162.3	nM	PMID[564806]
NPT35	Others	n.a.		pKa	=	8.1	n.a.	PMID[564839]
NPT35	Others	n.a.		Rm	=	3.55	n.a.	PMID[564839]
NPT35	Others	n.a.		LogD7.4	n.a.	4.31	n.a.	PMID[564840]
NPT27	Others	Unspecified		PPB	n.a.	99.19	%	PMID[564840]
NPT27	Others	Unspecified		PPB	n.a.	99.3	%	PMID[564840]
NPT2	Others	Unspecified		IC50	=	60070.0	nM	PMID[564841]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	64.0	ug.mL-1	PMID[564841]
NPT115	Organism	Mycobacterium tuberculosis H37Ra	Mycobacterium tuberculosis H37Ra	IC50	=	8.0	ug.mL-1	PMID[564841]
NPT2	Others	Unspecified		IC50	=	12000.0	nM	PMID[564841]
NPT2	Others	Unspecified		INH	=	100.0	uM	PMID[564841]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	24540.0	nM	PMID[564842]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	=	1230.0	nM	PMID[564842]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	10130.0	nM	PMID[564842]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	52930.0	nM	PMID[564842]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	>	7360.0	nM	PMID[564842]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1480.0	nM	PMID[564842]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	10990.0	nM	PMID[564842]
NPT27	Others	Unspecified		Ratio	=	144.0	n.a.	PMID[564843]
NPT27	Others	Unspecified		Ratio	=	0.9	n.a.	PMID[564843]
NPT27	Others	Unspecified		Papp	=	1.1	ucm/s	PMID[564843]
NPT27	Others	Unspecified		Papp	=	1.3	ucm/s	PMID[564843]
NPT27	Others	Unspecified		Ratio	=	1.9	n.a.	PMID[564843]
NPT632	Tissue	Brain	Rattus norvegicus	Fu	=	0.0007	n.a.	PMID[564844]
NPT610	Others	Molecular identity unknown		Fu	=	0.0018	n.a.	PMID[564844]
NPT27	Others	Unspecified		Kd	=	392.0	nM	PMID[564844]
NPT27	Others	Unspecified		Papp	=	1.0	ucm/s	PMID[564843]
NPT610	Others	Molecular identity unknown		Fu	=	0.0033	n.a.	PMID[564844]
NPT27	Others	Unspecified		Ratio	=	2.6	n.a.	PMID[564844]
NPT27	Others	Unspecified		Papp	=	0.5	ucm/s	PMID[564843]
NPT605	Organism	Homo sapiens	Homo sapiens	Fabs	=	16.0	%	PMID[564843]
NPT27	Others	Unspecified		Ratio	=	53.0	n.a.	PMID[564843]
NPT27	Others	Unspecified		Ratio	=	-16.0	n.a.	PMID[564843]
NPT2	Others	Unspecified		Potency	n.a.	44668.4	nM	PMID[564817]
NPT35	Others	n.a.		pKa	=	3.9	n.a.	PMID[564847]
NPT2	Others	Unspecified		IC50	=	1140.0	nM	PMID[564847]
NPT2	Others	Unspecified		EC50	=	5800.0	nM	PMID[564847]
NPT25303	PROTEIN COMPLEX	Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48	Homo sapiens	IC50	=	8000.0	nM	PMID[564848]
NPT713	Individual Protein	Bile salt export pump	Homo sapiens	IC50	<	10000.0	nM	PMID[564849]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	5.3	nM	PMID[564849]
NPT713	Individual Protein	Bile salt export pump	Homo sapiens	IC50	<	10000.0	nM	PMID[564850]
NPT605	Organism	Homo sapiens	Homo sapiens	DILI_severity_class	=	2.0	n.a.	PMID[564851]
NPT2	Others	Unspecified		IC50	=	50000.0	nM	PMID[564852]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	1900.0	nM	PMID[564853]
NPT24751	CELL-LINE	NSC	n.a.	Efficacy	=	21.0	%	PMID[564854]
NPT2	Others	Unspecified		Efficacy	=	85.0	%	PMID[564854]
NPT24751	CELL-LINE	NSC	n.a.	IC50	=	10100.0	nM	PMID[564854]
NPT2	Others	Unspecified		IC50	=	10200.0	nM	PMID[564854]
NPT23714	CELL-LINE	SUM-159-PT	Homo sapiens	IC50	=	17030.0	nM	PMID[564856]
NPT23712	CELL-LINE	KG-1a	Homo sapiens	IC50	=	4580.0	nM	PMID[564856]
NPT23714	CELL-LINE	SUM-159-PT	Homo sapiens	Activity	=	12.0	n.a.	PMID[564856]
NPT2	Others	Unspecified		IC50	=	45000.0	nM	PMID[564857]
NPT2	Others	Unspecified		EC50	=	1850.0	nM	PMID[564858]
NPT2	Others	Unspecified		EC50	=	1340.0	nM	PMID[564858]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	n.a.	6460.0	nM	PMID[564859]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	n.a.	6456.54	nM	PMID[564859]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	100000.0	nM	PMID[564859]
NPT22224	CELL-LINE	Vero C1008	Chlorocebus sabaeus	CC50	n.a.	7940.0	nM	PMID[564859]
NPT22224	CELL-LINE	Vero C1008	Chlorocebus sabaeus	pCC50	n.a.	5.1	n.a.	PMID[564859]
NPT27528	TISSUE	Brain	Homo sapiens	Drug uptake	=	4.0	ug ml-1	PMID[564833]

☑ 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 NPC473417 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	1029
0.1-0.2	13004
0.2-0.3	17276
0.3-0.4	7778
0.4-0.5	3065
0.5-0.6	525
0.6-0.7	16
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.7623	Intermediate Similarity	NPC291610
0.736	Intermediate Similarity	NPC328877
0.6957	Remote Similarity	NPC475915
0.671	Remote Similarity	NPC321617
0.6618	Remote Similarity	NPC296163
0.6597	Remote Similarity	NPC252794
0.6547	Remote Similarity	NPC192209
0.6547	Remote Similarity	NPC313449
0.6418	Remote Similarity	NPC79618
0.6418	Remote Similarity	NPC434
0.6377	Remote Similarity	NPC187036
0.637	Remote Similarity	NPC302790
0.6286	Remote Similarity	NPC288232
0.6242	Remote Similarity	NPC320863
0.622	Remote Similarity	NPC470926
0.6174	Remote Similarity	NPC328590
0.617	Remote Similarity	NPC218710
0.6154	Remote Similarity	NPC264580
0.6139	Remote Similarity	NPC20144
0.6133	Remote Similarity	NPC9856
0.6107	Remote Similarity	NPC476950
0.6076	Remote Similarity	NPC88121
0.6062	Remote Similarity	NPC469735
0.6053	Remote Similarity	NPC66699
0.6045	Remote Similarity	NPC239854
0.6	Remote Similarity	NPC476140
0.6	Remote Similarity	NPC229477
0.6	Remote Similarity	NPC226143
0.6	Remote Similarity	NPC175916
0.5988	Remote Similarity	NPC109787
0.5974	Remote Similarity	NPC313352
0.5959	Remote Similarity	NPC124636
0.5949	Remote Similarity	NPC470301
0.5949	Remote Similarity	NPC88097
0.5948	Remote Similarity	NPC53044
0.5939	Remote Similarity	NPC161108
0.5928	Remote Similarity	NPC193370
0.5924	Remote Similarity	NPC314102
0.5924	Remote Similarity	NPC251722
0.5918	Remote Similarity	NPC257490
0.5915	Remote Similarity	NPC40070
0.5915	Remote Similarity	NPC206592
0.5903	Remote Similarity	NPC313673
0.5899	Remote Similarity	NPC164802
0.5897	Remote Similarity	NPC471123
0.5894	Remote Similarity	NPC145754
0.5867	Remote Similarity	NPC476322
0.5849	Remote Similarity	NPC22082
0.5849	Remote Similarity	NPC186284
0.584	Remote Similarity	NPC104070
0.5833	Remote Similarity	NPC329430
0.5833	Remote Similarity	NPC469897
0.5828	Remote Similarity	NPC469740
0.5823	Remote Similarity	NPC469560
0.5822	Remote Similarity	NPC81561
0.5816	Remote Similarity	NPC471741
0.5814	Remote Similarity	NPC173991
0.5808	Remote Similarity	NPC476219
0.5802	Remote Similarity	NPC108800
0.5799	Remote Similarity	NPC474880
0.5799	Remote Similarity	NPC221786
0.5799	Remote Similarity	NPC475990
0.5796	Remote Similarity	NPC198988
0.5793	Remote Similarity	NPC21605
0.5789	Remote Similarity	NPC478079
0.5786	Remote Similarity	NPC130251
0.5785	Remote Similarity	NPC271642
0.5783	Remote Similarity	NPC470233
0.5782	Remote Similarity	NPC291962
0.5782	Remote Similarity	NPC177684
0.5782	Remote Similarity	NPC162689
0.5782	Remote Similarity	NPC54102
0.5779	Remote Similarity	NPC476131
0.5769	Remote Similarity	NPC191444
0.5769	Remote Similarity	NPC184437
0.5765	Remote Similarity	NPC229173
0.5762	Remote Similarity	NPC122718
0.5756	Remote Similarity	NPC195507
0.5756	Remote Similarity	NPC2165
0.5753	Remote Similarity	NPC148140
0.5744	Remote Similarity	NPC147810
0.5743	Remote Similarity	NPC112373
0.5743	Remote Similarity	NPC161956
0.5743	Remote Similarity	NPC258531
0.5742	Remote Similarity	NPC282398
0.5742	Remote Similarity	NPC69914
0.5729	Remote Similarity	NPC173344
0.5723	Remote Similarity	NPC148592
0.5723	Remote Similarity	NPC33421
0.5714	Remote Similarity	NPC134825
0.5714	Remote Similarity	NPC59084
0.5714	Remote Similarity	NPC318183
0.5702	Remote Similarity	NPC98976
0.57	Remote Similarity	NPC149014
0.5696	Remote Similarity	NPC325599
0.5692	Remote Similarity	NPC176858
0.5683	Remote Similarity	NPC474695
0.5679	Remote Similarity	NPC473868
0.5679	Remote Similarity	NPC63157
0.5673	Remote Similarity	NPC255229
0.5673	Remote Similarity	NPC81229
0.5671	Remote Similarity	NPC264589
0.5669	Remote Similarity	NPC169016
0.5667	Remote Similarity	NPC268534
0.5667	Remote Similarity	NPC265605
0.5667	Remote Similarity	NPC182570
0.5667	Remote Similarity	NPC48564
0.566	Remote Similarity	NPC325252
0.5659	Remote Similarity	NPC262295
0.5655	Remote Similarity	NPC478076
0.5654	Remote Similarity	NPC469308
0.5652	Remote Similarity	NPC104483
0.5647	Remote Similarity	NPC316910
0.5644	Remote Similarity	NPC77022
0.564	Remote Similarity	NPC194881
0.564	Remote Similarity	NPC469741
0.5633	Remote Similarity	NPC300299
0.5629	Remote Similarity	NPC329825
0.5629	Remote Similarity	NPC66936
0.5621	Remote Similarity	NPC166424
0.5621	Remote Similarity	NPC273714
0.5621	Remote Similarity	NPC146373
0.5621	Remote Similarity	NPC245244
0.5617	Remote Similarity	NPC2949
0.5616	Remote Similarity	NPC216221
0.5615	Remote Similarity	NPC297532
0.5608	Remote Similarity	NPC471402
0.5608	Remote Similarity	NPC240136
0.5608	Remote Similarity	NPC297486
0.5603	Remote Similarity	NPC20322
0.56	Remote Similarity	NPC215519

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 NPC473417 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	381
0.1-0.2	943
0.2-0.3	1153
0.3-0.4	2409
0.4-0.5	3116
0.5-0.6	931
0.6-0.7	144
0.7-0.8	50
0.8-0.85	15
0.85-0.9	2
0.9-0.95	4
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD4489	Approved
1.0	High Similarity	NPD4490	Approved
0.9587	High Similarity	NPD2870	Approved
0.9587	High Similarity	NPD2871	Approved
0.916	High Similarity	NPD5099	Approved
0.916	High Similarity	NPD5098	Approved
0.8819	High Similarity	NPD3438	Approved
0.877	High Similarity	NPD3483	Approved
0.877	High Similarity	NPD3484	Approved
0.876	High Similarity	NPD4085	Approved
0.8571	High Similarity	NPD4546	Discontinued
0.8492	Intermediate Similarity	NPD3956	Phase 3
0.8492	Intermediate Similarity	NPD3955	Approved
0.8492	Intermediate Similarity	NPD3957	Phase 2
0.8397	Intermediate Similarity	NPD3012	Approved
0.8397	Intermediate Similarity	NPD3008	Approved
0.8397	Intermediate Similarity	NPD3011	Approved
0.8361	Intermediate Similarity	NPD2518	Approved
0.8361	Intermediate Similarity	NPD3009	Approved
0.8361	Intermediate Similarity	NPD2519	Approved
0.8361	Intermediate Similarity	NPD2521	Approved
0.8361	Intermediate Similarity	NPD3565	Approved
0.8361	Intermediate Similarity	NPD3010	Approved
0.8361	Intermediate Similarity	NPD3566	Approved
0.8361	Intermediate Similarity	NPD3036	Approved
0.8347	Intermediate Similarity	NPD2520	Approved
0.8347	Intermediate Similarity	NPD2522	Approved
0.8333	Intermediate Similarity	NPD3954	Approved
0.8261	Intermediate Similarity	NPD4468	Approved
0.824	Intermediate Similarity	NPD2924	Approved
0.824	Intermediate Similarity	NPD2925	Approved
0.8231	Intermediate Similarity	NPD7275	Approved
0.8217	Intermediate Similarity	NPD5233	Approved
0.8217	Intermediate Similarity	NPD5231	Approved
0.8217	Intermediate Similarity	NPD5232	Approved
0.814	Intermediate Similarity	NPD4611	Approved
0.814	Intermediate Similarity	NPD4610	Approved
0.8121	Intermediate Similarity	NPD7734	Approved
0.7969	Intermediate Similarity	NPD3005	Phase 3
0.7958	Intermediate Similarity	NPD3481	Approved
0.7958	Intermediate Similarity	NPD4043	Approved
0.7958	Intermediate Similarity	NPD4046	Approved
0.7943	Intermediate Similarity	NPD3482	Approved
0.791	Intermediate Similarity	NPD4014	Approved
0.791	Intermediate Similarity	NPD4015	Approved
0.791	Intermediate Similarity	NPD4013	Approved
0.7895	Intermediate Similarity	NPD4608	Approved
0.7895	Intermediate Similarity	NPD4609	Approved
0.7852	Intermediate Similarity	NPD6018	Approved
0.7852	Intermediate Similarity	NPD6019	Approved
0.7852	Intermediate Similarity	NPD5660	Approved
0.7852	Intermediate Similarity	NPD5659	Approved
0.7794	Intermediate Similarity	NPD5268	Approved
0.7727	Intermediate Similarity	NPD3582	Approved
0.7669	Intermediate Similarity	NPD2439	Approved
0.7643	Intermediate Similarity	NPD6061	Approved
0.7584	Intermediate Similarity	NPD5663	Discontinued
0.7537	Intermediate Similarity	NPD2448	Approved
0.7537	Intermediate Similarity	NPD2449	Approved
0.7516	Intermediate Similarity	NPD5992	Approved
0.75	Intermediate Similarity	NPD3584	Approved
0.75	Intermediate Similarity	NPD3585	Approved
0.7448	Intermediate Similarity	NPD6639	Clinical (unspecified phase)
0.7344	Intermediate Similarity	NPD4116	Approved
0.7328	Intermediate Similarity	NPD5629	Discontinued
0.7292	Intermediate Similarity	NPD4592	Approved
0.7252	Intermediate Similarity	NPD2587	Approved
0.7209	Intermediate Similarity	NPD7633	Discontinued
0.7181	Intermediate Similarity	NPD6062	Approved
0.7181	Intermediate Similarity	NPD7017	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5518	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1590	Approved
0.7121	Intermediate Similarity	NPD2914	Approved
0.7121	Intermediate Similarity	NPD2913	Approved
0.7114	Intermediate Similarity	NPD4486	Approved
0.7109	Intermediate Similarity	NPD3545	Approved
0.7109	Intermediate Similarity	NPD3546	Approved
0.7071	Intermediate Similarity	NPD572	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD5622	Approved
0.7067	Intermediate Similarity	NPD5621	Approved
0.7054	Intermediate Similarity	NPD4114	Approved
0.7054	Intermediate Similarity	NPD4115	Approved
0.6994	Remote Similarity	NPD3859	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD5181	Approved
0.6992	Remote Similarity	NPD5180	Approved
0.6992	Remote Similarity	NPD5179	Approved
0.6985	Remote Similarity	NPD5657	Phase 3
0.697	Remote Similarity	NPD2039	Approved
0.697	Remote Similarity	NPD2038	Approved
0.6954	Remote Similarity	NPD2828	Approved
0.6943	Remote Similarity	NPD1647	Phase 1
0.6943	Remote Similarity	NPD1648	Phase 1
0.6923	Remote Similarity	NPD4019	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5253	Approved
0.6875	Remote Similarity	NPD6275	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD5142	Approved
0.6842	Remote Similarity	NPD5073	Approved
0.6842	Remote Similarity	NPD2999	Approved
0.6842	Remote Similarity	NPD5074	Approved
0.6842	Remote Similarity	NPD3001	Approved
0.6772	Remote Similarity	NPD4008	Approved
0.6772	Remote Similarity	NPD4007	Approved
0.677	Remote Similarity	NPD3829	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD1721	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD3401	Clinical (unspecified phase)
0.6715	Remote Similarity	NPD5549	Approved
0.6715	Remote Similarity	NPD5550	Approved
0.6712	Remote Similarity	NPD9485	Approved
0.6711	Remote Similarity	NPD6358	Phase 2
0.671	Remote Similarity	NPD4552	Approved
0.671	Remote Similarity	NPD4553	Approved
0.6693	Remote Similarity	NPD6498	Approved
0.6693	Remote Similarity	NPD6499	Approved
0.669	Remote Similarity	NPD4365	Phase 2
0.6688	Remote Similarity	NPD2529	Approved
0.6667	Remote Similarity	NPD4735	Approved
0.6667	Remote Similarity	NPD8270	Approved
0.6667	Remote Similarity	NPD6299	Approved
0.6667	Remote Similarity	NPD4734	Approved
0.6667	Remote Similarity	NPD6300	Approved
0.6647	Remote Similarity	NPD3348	Phase 2
0.6645	Remote Similarity	NPD4968	Phase 2
0.6645	Remote Similarity	NPD4969	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD4970	Phase 2
0.6644	Remote Similarity	NPD6489	Phase 3
0.6643	Remote Similarity	NPD5136	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD5931	Phase 3
0.6623	Remote Similarity	NPD4509	Discontinued
0.6623	Remote Similarity	NPD5932	Phase 3
0.6623	Remote Similarity	NPD5933	Phase 3
0.6613	Remote Similarity	NPD3000	Approved
0.6613	Remote Similarity	NPD2998	Approved
0.6613	Remote Similarity	NPD2997	Approved
0.6594	Remote Similarity	NPD6070	Approved
0.6594	Remote Similarity	NPD6069	Approved
0.6577	Remote Similarity	NPD5258	Approved
0.6577	Remote Similarity	NPD5260	Approved
0.6575	Remote Similarity	NPD3424	Clinical (unspecified phase)
0.6565	Remote Similarity	NPD2795	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD2528	Approved
0.6549	Remote Similarity	NPD4775	Clinical (unspecified phase)
0.6547	Remote Similarity	NPD7480	Approved
0.6547	Remote Similarity	NPD7481	Approved
0.6536	Remote Similarity	NPD7135	Phase 2
0.6528	Remote Similarity	NPD4985	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD2057	Approved
0.6513	Remote Similarity	NPD2058	Phase 2
0.6513	Remote Similarity	NPD2059	Approved
0.651	Remote Similarity	NPD5431	Phase 2
0.6508	Remote Similarity	NPD6548	Approved
0.6508	Remote Similarity	NPD6549	Approved
0.6506	Remote Similarity	NPD5412	Discontinued
0.65	Remote Similarity	NPD4042	Phase 2
0.65	Remote Similarity	NPD4045	Phase 2
0.6486	Remote Similarity	NPD6820	Approved
0.6486	Remote Similarity	NPD6822	Approved
0.6478	Remote Similarity	NPD2103	Approved
0.6475	Remote Similarity	NPD2463	Approved
0.6475	Remote Similarity	NPD2467	Approved
0.6475	Remote Similarity	NPD2464	Approved
0.6467	Remote Similarity	NPD6318	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD2940	Approved
0.6458	Remote Similarity	NPD2938	Approved
0.6456	Remote Similarity	NPD2104	Approved
0.6456	Remote Similarity	NPD2102	Approved
0.6454	Remote Similarity	NPD3499	Approved
0.6454	Remote Similarity	NPD3498	Approved
0.6452	Remote Similarity	NPD4510	Discontinued
0.6444	Remote Similarity	NPD3548	Approved
0.6439	Remote Similarity	NPD2980	Phase 2
0.6419	Remote Similarity	NPD5782	Phase 3
0.6408	Remote Similarity	NPD2340	Discontinued
0.64	Remote Similarity	NPD7200	Approved
0.6392	Remote Similarity	NPD4644	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD7461	Approved
0.6375	Remote Similarity	NPD3562	Approved
0.6375	Remote Similarity	NPD3563	Approved
0.6375	Remote Similarity	NPD3564	Approved
0.6358	Remote Similarity	NPD6821	Approved
0.6357	Remote Similarity	NPD6660	Discontinued
0.6341	Remote Similarity	NPD5252	Clinical (unspecified phase)
0.6338	Remote Similarity	NPD1306	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD7063	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD4050	Phase 1
0.6331	Remote Similarity	NPD5631	Phase 3
0.6331	Remote Similarity	NPD5589	Approved
0.6329	Remote Similarity	NPD5570	Discontinued
0.6327	Remote Similarity	NPD5993	Phase 1
0.6316	Remote Similarity	NPD2292	Approved
0.6312	Remote Similarity	NPD153	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD5662	Approved
0.6304	Remote Similarity	NPD5661	Approved
0.6286	Remote Similarity	NPD202	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD1723	Phase 2
0.6286	Remote Similarity	NPD1720	Phase 2
0.6282	Remote Similarity	NPD5053	Discontinued
0.6275	Remote Similarity	NPD4410	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD4411	Phase 1
0.627	Remote Similarity	NPD4728	Approved
0.6259	Remote Similarity	NPD1311	Approved

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