NPASS Compound

Structure

CID99864 OpenBabel06191715442D 57 60 0 0 1 0 0 0 0 0999 V2000 -3.7603 8.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 6.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 4.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3140 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 -2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6205 3.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3140 4.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 2.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 -0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 7.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4169 -1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 -2.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 6.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4169 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8140 2.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8140 2.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 -1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 2.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3140 3.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8140 4.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 4.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 5.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 3.7374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8140 2.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 -1.0636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6649 3.2706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3140 3.1478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7099 5.6272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5509 -0.3410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3140 3.1478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2310 4.1716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6848 5.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8140 4.0139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8581 1.7818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0591 0.0990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8140 2.2818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5633 0.8262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7127 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 -1.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2310 0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -0.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6848 -0.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3140 3.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0573 4.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0502 6.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 -1.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 -2.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0573 -0.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -0.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3140 4.8799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 1.6328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 0.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6649 1.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 25 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 33 1 0 0 0 0 17 45 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 25 2 0 0 0 0 19 31 1 0 0 0 0 20 26 1 0 0 0 0 20 37 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 22 38 1 0 0 0 0 23 30 1 0 0 0 0 23 36 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 26 3 1 6 0 0 0 28 44 1 1 0 0 0 29 6 1 6 0 0 0 29 34 1 0 0 0 0 29 39 1 0 0 0 0 30 21 1 6 0 0 0 31 13 1 6 0 0 0 31 35 1 0 0 0 0 32 14 1 1 0 0 0 32 43 1 0 0 0 0 32 45 1 0 0 0 0 33 36 1 0 0 0 0 33 46 1 1 0 0 0 34 47 1 1 0 0 0 35 48 2 0 0 0 0 36 53 1 6 0 0 0 37 40 1 0 0 0 0 37 54 1 6 0 0 0 38 40 1 0 0 0 0 38 55 1 1 0 0 0 39 27 1 6 0 0 0 39 56 1 0 0 0 0 40 57 1 6 0 0 0 41 42 1 0 0 0 0 41 44 1 0 0 0 0 41 49 2 0 0 0 0 42 45 1 0 0 0 0 42 50 2 0 0 0 0 43 51 2 0 0 0 0 43 56 1 0 0 0 0 44 52 1 1 0 0 0 44 57 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	803.48
Volume:	833.378
LogP:	5.256
LogD:	4.462
LogS:	-5.094
# Rotatable Bonds:	7
TPSA:	178.36
# H-Bond Aceptor:	13
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	13

MedChem Properties

QED Drug-Likeness Score:	0.185
Synthetic Accessibility Score:	6.955
Fsp3:	0.773
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.755
MDCK Permeability:	6.636870239162818e-05
Pgp-inhibitor:	1.0
Pgp-substrate:	0.99
Human Intestinal Absorption (HIA):	0.998
20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.971

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.035
Plasma Protein Binding (PPB):	86.82799530029297%
Volume Distribution (VD):	1.298
Pgp-substrate:	4.794393539428711%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001
CYP1A2-substrate:	0.105
CYP2C19-inhibitor:	0.014
CYP2C19-substrate:	0.713
CYP2C9-inhibitor:	0.019
CYP2C9-substrate:	0.009
CYP2D6-inhibitor:	0.002
CYP2D6-substrate:	0.088
CYP3A4-inhibitor:	0.927
CYP3A4-substrate:	0.68

ADMET: Excretion

Clearance (CL):	7.632
Half-life (T1/2):	0.034

ADMET: Toxicity

hERG Blockers:	0.275
Human Hepatotoxicity (H-HT):	0.981
Drug-inuced Liver Injury (DILI):	0.878
AMES Toxicity:	0.026
Rat Oral Acute Toxicity:	0.811
Maximum Recommended Daily Dose:	0.953
Skin Sensitization:	0.956
Carcinogencity:	0.086
Eye Corrosion:	0.003
Eye Irritation:	0.006
Respiratory Toxicity:	0.726

Download Data

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

Natural Product: NPC99864

Natural Product ID:	NPC99864
*Common Name:**	Tacrolimus
IUPAC Name:	n.a.
Synonyms:	Adoport; Advagraf; Capexion; Envarsus; FK-506; FR-900506; Modigraf; Perixis; Prograf; Protopic; Tacni; Tacrolimus; Tacrolimus Hydrate; Vivadex
Standard InCHIKey:	QJJXYPPXXYFBGM-LFZNUXCKSA-N
Standard InCHI:	InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
SMILES:	C=CC[C@@H]1/C=C(C)/C[C@H](C)C[C@@H]([C@@H]2[C@H](C[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(=C/[C@@H]3CC[C@H]([C@@H](C3)OC)O)/C)[C@H](C)[C@H](CC1=O)O)(O)O2)OC)OC
Synthetic Gene Cluster:	BGC0000353;
ChEMBL Identifier:	CHEMBL269732
PubChem CID:	445643
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0001900] Macrolide lactams

*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
NPO2595	Aspergillus terreus	Species	Aspergillaceae	Eukaryota	n.a.	from the rhizosphere of Opuntia versicolor of the Sonoran Desert	n.a.	PMID[14695798]
NPO2595	Aspergillus terreus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16124769]
NPO2595	Aspergillus terreus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18271552]
NPO2595	Aspergillus terreus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22360613]
NPO2595	Aspergillus terreus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24534845]
NPO2595	Aspergillus terreus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25671343]
NPO6664	Kopsia officinalis	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28218521]
NPO40274	Penicillium sp. SCSIO sof101	Strain	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28509552]
NPO2595	Aspergillus terreus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2921224]
NPO2595	Aspergillus terreus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30207465]
NPO2595	Aspergillus terreus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32163285]
NPO2595	Aspergillus terreus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32897070]
NPO2595	Aspergillus terreus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8984154]
NPO2595	Aspergillus terreus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6664	Kopsia officinalis	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2595	Aspergillus terreus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6664	Kopsia officinalis	Species	Apocynaceae	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
EC50	2
ED50	18
IC50	62
Kd	4
Ki	9
MIC	10
Others	319
Potency	36

Activity Type	# Activity
Cell Line	15
CELL-LINE	1
Individual Protein	65
NON-MOLECULAR	12
Organism	256
Others	87
PHENOTYPE	15
PROTEIN FAMILY	16
SINGLE PROTEIN	1
Subcellular	1
Tissue	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	16930.1	nM	PubChem BioAssay data set
NPT4166	Individual Protein	FK506-binding protein 1A	Homo sapiens	Kd	=	0.2	nM	PMID[449677]
NPT284	Individual Protein	Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform	Homo sapiens	Kd	=	20.0	nM	PMID[449677]
NPT4166	Individual Protein	FK506-binding protein 1A	Homo sapiens	EC50	=	0.9	nM	PMID[449680]
NPT284	Individual Protein	Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform	Homo sapiens	IC50	=	14.8	nM	PMID[449680]
NPT2246	Cell Line	T-cells		T-cell	=	0.3	nM	PMID[449682]
NPT2246	Cell Line	T-cells		IC50	=	0.18	nM	PMID[449684]
NPT4166	Individual Protein	FK506-binding protein 1A	Homo sapiens	IC50	=	2.5	nM	PMID[449685]
NPT4166	Individual Protein	FK506-binding protein 1A	Homo sapiens	Selectivity	=	5.2	n.a.	PMID[449685]
NPT2246	Cell Line	T-cells		IC50	=	0.9	nM	PMID[449687]
NPT2246	Cell Line	T-cells		IC50	=	0.5	nM	PMID[449687]
NPT4166	Individual Protein	FK506-binding protein 1A	Homo sapiens	Ki	=	0.4	nM	PMID[449688]
NPT4166	Individual Protein	FK506-binding protein 1A	Homo sapiens	IC50	=	2.3	nM	PMID[449690]
NPT2246	Cell Line	T-cells		IC50	=	0.29	nM	PMID[449691]
NPT4166	Individual Protein	FK506-binding protein 1A	Homo sapiens	Kd	=	0.2	nM	PMID[449694]
NPT4166	Individual Protein	FK506-binding protein 1A	Homo sapiens	rIC50	=	1.0	n.a.	PMID[449695]
NPT4166	Individual Protein	FK506-binding protein 1A	Homo sapiens	IC50	=	1000.0	nM	PMID[449696]
NPT927	Cell Line	PBMC	Homo sapiens	IC50	=	0.29	nM	PMID[449697]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Log 1/Km	=	-0.792	n.a.	PMID[449698]
NPT521	Cell Line	RBL-2H3	Rattus norvegicus	IC50	=	0.25	nM	PMID[449700]
NPT4169	Individual Protein	Splicing factor 3B subunit 3	Homo sapiens	IC50	=	13.8	nM	PMID[449710]
NPT4169	Individual Protein	Splicing factor 3B subunit 3	Homo sapiens	IC50	=	10.9	nM	PMID[449710]
NPT4169	Individual Protein	Splicing factor 3B subunit 3	Homo sapiens	Activity	=	5.87	%	PMID[449710]
NPT4169	Individual Protein	Splicing factor 3B subunit 3	Homo sapiens	Activity	=	1.18	%	PMID[449710]
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	31622.8	nM	PMID[449711]
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	15848.9	nM	PMID[449712]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	11220.2	nM	PMID[449712]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	15003.0	nM	PMID[449712]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[449720]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	1000.0	nM	PMID[449722]
NPT445	Individual Protein	Peripheral myelin protein 22	Rattus norvegicus	Potency	n.a.	361.3	nM	PMID[449720]
NPT521	Cell Line	RBL-2H3	Rattus norvegicus	IC50	=	0.25	nM	PMID[449725]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	18837.5	nM	PMID[449720]
NPT4166	Individual Protein	FK506-binding protein 1A	Homo sapiens	Ratio	=	1.0	n.a.	PMID[449734]
NPT4170	Individual Protein	Peptidyl-prolyl cis-trans isomerase FKBP5	Homo sapiens	Ki	=	80.0	nM	PMID[449735]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	2985.5	nM	PMID[449736]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	3349.8	nM	PMID[449736]
NPT521	Cell Line	RBL-2H3	Rattus norvegicus	IC50	=	0.25	nM	PMID[449737]
NPT4171	Individual Protein	FK506-binding protein 1B	Homo sapiens	Kd	=	0.4	nM	PMID[449742]
NPT4023	Individual Protein	Cytochrome P450 3A5	Homo sapiens	Ratio IC50	=	5.0	n.a.	PMID[449746]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Ratio IC50	=	5.0	n.a.	PMID[449746]
NPT4023	Individual Protein	Cytochrome P450 3A5	Homo sapiens	Ki	=	2690.0	nM	PMID[449746]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	120.0	nM	PMID[449746]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	620.0	nM	PMID[449746]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Inhibition	=	42.0	%	PMID[449746]
NPT4023	Individual Protein	Cytochrome P450 3A5	Homo sapiens	Inhibition	=	52.0	%	PMID[449746]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Kinact	=	0.3	/min	PMID[449746]
NPT4023	Individual Protein	Cytochrome P450 3A5	Homo sapiens	Kinact	=	0.21	/min	PMID[449746]
NPT4023	Individual Protein	Cytochrome P450 3A5	Homo sapiens	IC50	=	140.0	nM	PMID[449746]
NPT4023	Individual Protein	Cytochrome P450 3A5	Homo sapiens	IC50	=	630.0	nM	PMID[449746]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Ki	=	2660.0	nM	PMID[449746]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	EC50	=	5000.0	nM	PMID[449745]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	Efficacy	=	60.9	%	PMID[449745]
NPT4170	Individual Protein	Peptidyl-prolyl cis-trans isomerase FKBP5	Homo sapiens	Ki	=	79.0	nM	PMID[449748]
NPT4166	Individual Protein	FK506-binding protein 1A	Homo sapiens	IC50	=	14.05	nM	PMID[449750]
NPT15	Cell Line	Jurkat	Homo sapiens	IC50	=	360.0	nM	PMID[449750]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	100000.0	nM	PMID[449750]
NPT612	Individual Protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	IC50	=	40300.0	nM	PMID[449751]
NPT1249	Individual Protein	Canalicular multispecific organic anion transporter 2	Homo sapiens	IC50	>	133000.0	nM	PMID[449751]
NPT1028	Individual Protein	Multidrug resistance-associated protein 4	Homo sapiens	IC50	>	133000.0	nM	PMID[449751]
NPT15	Cell Line	Jurkat	Homo sapiens	IC50	=	5800.0	nM	PMID[449753]
NPT5171	Cell Line	Human T-cell line		Activity	=	6.8	%	PMID[449755]
NPT5171	Cell Line	Human T-cell line		Activity	=	13.1	%	PMID[449755]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	FC	=	1.6	n.a.	PMID[449762]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	FC	=	2.2	n.a.	PMID[449762]
NPT212	Individual Protein	Cytochrome P450 2C9	Homo sapiens	FC	=	1.3	n.a.	PMID[449762]
NPT4137	Cell Line	Splenocytes	Mus musculus	Inhibition	=	83.0	%	PMID[449765]
NPT4166	Individual Protein	FK506-binding protein 1A	Homo sapiens	IC50	=	38290.0	nM	PMID[449768]
NPT2	Others	Unspecified		Potency	n.a.	23914.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	37578	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	6740	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	23710.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	1.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	18833.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	10682.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	4216.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	16785.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	6682.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	2660.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	26603.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	266	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	5308	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	0.5	nM	PMID[449678]
NPT2	Others	Unspecified		IC50	=	1.0	nM	PMID[449679]
NPT32	Organism	Mus musculus	Mus musculus	IC50	=	0.2	nM	PMID[449680]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.22	mg.kg-1	PMID[449680]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	2.6	mg.kg-1	PMID[449680]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	3.7	mg.kg-1	PMID[449680]
NPT2	Others	Unspecified		Therapeutic index	=	17.0	n.a.	PMID[449680]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Reduction	=	45.0	%	PMID[449680]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Nephrotoxicity	=	18.1	mg dl-1	PMID[449680]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Nephrotoxicity	=	21.0	mg dl-1	PMID[449680]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Nephrotoxicity	=	26.0	mg dl-1	PMID[449680]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Nephrotoxicity	=	13.0	ng ml-1	PMID[449680]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Nephrotoxicity	=	45.0	ng ml-1	PMID[449680]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Nephrotoxicity	=	611.0	ng ml-1	PMID[449680]
NPT2	Others	Unspecified		IC50	=	2.54	nM	PMID[449681]
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	0.37	nM	PMID[449681]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	0.15	mg.kg-1	PMID[449681]
NPT35	Others	n.a.		Solubility	=	1.0	ug.mL-1	PMID[449681]
NPT35	Others	n.a.		Solubility	=	5.2	ug.mL-1	PMID[449681]
NPT35	Others	n.a.		LogD6.5	=	4.36	n.a.	PMID[449681]
NPT35	Others	n.a.		LogD7.4	=	4.38	n.a.	PMID[449681]
NPT2	Others	Unspecified		IC50	=	11.1	nM	PMID[449682]
NPT27	Others	Unspecified		Off-rate	=	15.1	min	PMID[449682]
NPT2	Others	Unspecified		IC50	=	0.39	nM	PMID[449682]
NPT32	Organism	Mus musculus	Mus musculus	IC50	=	0.29	nM	PMID[449683]
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	0.48	nM	PMID[449685]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	0.1	mpk/d	PMID[449685]
NPT940	Individual Protein	Serine/threonine-protein kinase mTOR	Homo sapiens	IC50	=	3.162	nM	PMID[449686]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED100	=	3.0	mg kg-1	PMID[449687]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	1.9	mg.kg-1	PMID[449687]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	0.6	mg.kg-1	PMID[449687]
NPT27	Others	Unspecified		TI	~	2.0	n.a.	PMID[449687]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Cmax	=	0.024	ug.mL-1	PMID[449687]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MND	=	12.0	14-21 day	PMID[449687]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MND	=	52.0	14-21 day	PMID[449687]
NPT27	Others	Unspecified		Therapeutic index	=	2.0	14 day	PMID[449687]
NPT673	Organism	Gallus gallus	Gallus gallus	ED50	=	0.5	nM	PMID[449688]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Mean axonal area	=	67.0	n.a.	PMID[449688]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Axonal regeneration rate	=	16.0	n.a.	PMID[449688]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Mean axonal area	=	83.0	n.a.	PMID[449688]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Mean axonal area	=	120.0	n.a.	PMID[449688]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Axonal regeneration rate	=	34.0	n.a.	PMID[449688]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Mean axonal area	=	100.0	n.a.	PMID[449688]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Axonal regeneration rate	=	29.0	n.a.	PMID[449688]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.24	mg.kg-1	PMID[449689]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	2.6	mg.kg-1	PMID[449689]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	3.5	mg.kg-1	PMID[449689]
NPT27	Others	Unspecified		Therapeutic index	=	15.0	n.a.	PMID[449689]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	20.0	mg dl-1	PMID[449689]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	22.0	mg dl-1	PMID[449689]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	43.0	mg dl-1	PMID[449689]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	76.0	mg dl-1	PMID[449689]
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	0.23	nM	PMID[449690]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	0.15	mg kg-1 day-1	PMID[449690]
NPT2	Others	Unspecified		Log Kd	=	-9.7	n.a.	PMID[449692]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Walking behaviour	=	100.0	%	PMID[449693]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Weight difference	=	18.0	%	PMID[449693]
NPT2	Others	Unspecified		rIC50	=	1.0	n.a.	PMID[449695]
NPT32	Organism	Mus musculus	Mus musculus	rIC50	=	1.0	n.a.	PMID[449695]
NPT2	Others	Unspecified		IC50	=	0.19	nM	PMID[449697]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	10.0	mg.kg-1	PMID[449697]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	3.0	mg.kg-1	PMID[449697]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	0.3	mg.kg-1	PMID[449697]
NPT27	Others	Unspecified		IC50	=	0.18	nM	PMID[449697]
NPT27	Others	Unspecified		IC50	=	0.06	nM	PMID[449697]
NPT940	Individual Protein	Serine/threonine-protein kinase mTOR	Homo sapiens	IC50	=	0.95	nM	PMID[449697]
NPT2	Others	Unspecified		Ki	=	35.0	nM	PMID[449697]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	2.33	ug/g	PMID[449699]
NPT433	Subcellular	Liver microsomes	Homo sapiens	T1/2	>	1.0	hr	PMID[449701]
NPT2	Others	Unspecified		IC50	=	2260.0	nM	PMID[449701]
NPT605	Organism	Homo sapiens	Homo sapiens	F	=	17.0	%	PMID[449702]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	0.000015	ug.mL-1	PMID[449703]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	0.0016	ug.mL-1	PMID[449703]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	0.000015	ug.mL-1	PMID[449704]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	0.0016	ug.mL-1	PMID[449704]
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	=	1.0	ug.mL-1	PMID[449705]
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC80	=	1.0	ug.mL-1	PMID[449705]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	RFU	=	2.909	n.a.	PMID[449706]
NPT605	Organism	Homo sapiens	Homo sapiens	CL	=	0.7	mL.min-1.kg-1	PMID[449707]
NPT605	Organism	Homo sapiens	Homo sapiens	CL_renal	=	0.01	mL.min-1.kg-1	PMID[449707]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	2.05	ug ml-1	PMID[449708]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	4.2	ng/ml	PMID[449708]
NPT605	Organism	Homo sapiens	Homo sapiens	Fg	=	1.03	n.a.	PMID[449709]
NPT605	Organism	Homo sapiens	Homo sapiens	Vdss	=	1.2	L.kg-1	PMID[449709]
NPT605	Organism	Homo sapiens	Homo sapiens	CL_renal	=	0.01	mL.min-1.kg-1	PMID[449709]
NPT614	Tissue	Plasma	Rattus norvegicus	Fu	=	0.01	n.a.	PMID[449709]
NPT605	Organism	Homo sapiens	Homo sapiens	F_fraction	=	0.15	n.a.	PMID[449709]
NPT605	Organism	Homo sapiens	Homo sapiens	Fa	=	0.15	n.a.	PMID[449709]
NPT605	Organism	Homo sapiens	Homo sapiens	CL	=	0.7	mL.min-1.kg-1	PMID[449709]
NPT605	Organism	Homo sapiens	Homo sapiens	Fh	=	0.97	n.a.	PMID[449709]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Fu	=	0.01	n.a.	PMID[449713]
NPT27	Others	Unspecified		CL	=	0.7	mL.min-1.kg-1	PMID[449713]
NPT27	Others	Unspecified		Vdss	=	1.2	L.kg-1	PMID[449713]
NPT27	Others	Unspecified		T1/2	=	26.0	hr	PMID[449713]
NPT27	Others	Unspecified		MRT	=	27.0	hr	PMID[449713]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MEC	=	0.02	ug ml-1	PMID[449714]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MEC	>	80.0	ug ml-1	PMID[449714]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MEC	=	0.01	ug ml-1	PMID[449714]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MEC	=	0.001	ug ml-1	PMID[449714]
NPT923	Organism	Rhizopus oryzae	Rhizopus oryzae	MIC	<=	0.5	ug.mL-1	PMID[449716]
NPT3611	Organism	Absidia corymbifera	Lichtheimia corymbifera	MIC	<=	0.5	ug.mL-1	PMID[449716]
NPT3641	Organism	Mucor circinelloides	Mucor circinelloides	MIC	<=	0.5	ug.mL-1	PMID[449716]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	>	4.0	ug.mL-1	PMID[449716]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	1510.1	nM	PMID[449720]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	1694.4	nM	PMID[449720]
NPT697	Individual Protein	UDP-glucuronosyltransferase 2B7	Homo sapiens	Km	=	449000.0	nM	PMID[449721]
NPT697	Individual Protein	UDP-glucuronosyltransferase 2B7	Homo sapiens	Vmax	=	588.0	pmol/min/mg protein	PMID[449721]
NPT2	Others	Unspecified		Ki	=	33.0	nM	PMID[449721]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	LTKB_BD DILI severity score	=	5.0	n.a.	PMID[449723]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_bilirubinemia	=	1.0	n.a.	PMID[449724]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholecystitis	=	0.0	n.a.	PMID[449724]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholelithiasis	=	0.0	n.a.	PMID[449724]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cirrhosis	=	0.0	n.a.	PMID[449724]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_elevated liver function tests	=	0.0	n.a.	PMID[449724]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic failure	=	0.0	n.a.	PMID[449724]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic necrosis	=	1.0	n.a.	PMID[449724]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatitis	=	1.0	n.a.	PMID[449724]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatomegaly	=	0.0	n.a.	PMID[449724]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_jaundice	=	1.0	n.a.	PMID[449724]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver disease	=	1.0	n.a.	PMID[449724]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver fatty	=	1.0	n.a.	PMID[449724]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver function tests abnormal	=	1.0	n.a.	PMID[449724]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_Combined Scores	=	7.0	n.a.	PMID[449724]
NPT2	Others	Unspecified		Potency	n.a.	25574.8	nM	PMID[449720]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	IC50	=	3700.0	nM	PMID[449732]
NPT605	Organism	Homo sapiens	Homo sapiens	F	=	15.0	%	PMID[449739]
NPT35	Others	n.a.		Solubility	=	42400.0	nM	PMID[449740]
NPT27	Others	Unspecified		T1/2	=	0.3683	hr	PMID[449740]
NPT626	Tissue	Liver microsome	Homo sapiens	T1/2	=	0.04	hr	PMID[449740]
NPT2	Others	Unspecified		IC50	=	0.056	nM	PMID[449740]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	1.0	n.a.	PMID[449741]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	37.0	%	PMID[449741]
NPT2	Others	Unspecified		Hepatotoxicity (acute)	=	0.0	n.a.	PMID[449741]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	0.0	%	PMID[449741]
NPT2	Others	Unspecified		Hepatotoxicity (cytolytic)	=	0.0	n.a.	PMID[449741]
NPT2	Others	Unspecified		Hepatotoxicity (choleostasis)	=	0.0	n.a.	PMID[449741]
NPT2	Others	Unspecified		Hepatotoxicity (severe hepatitis)	=	0.0	n.a.	PMID[449741]
NPT2	Others	Unspecified		Hepatotoxicity (chronic liver disease)	=	0.0	n.a.	PMID[449741]
NPT2	Others	Unspecified		Hepatotoxicity (cirrhosis)	=	0.0	n.a.	PMID[449741]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[449741]
NPT2	Others	Unspecified		Hepatotoxicity (association with vascular disease)	=	2.0	n.a.	PMID[449741]
NPT2	Others	Unspecified		Hepatotoxicity (steatosis)	=	0.0	n.a.	PMID[449741]
NPT2	Others	Unspecified		Hepatotoxicity (malignant tumour)	=	0.0	n.a.	PMID[449741]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[449741]
NPT2	Others	Unspecified		Potency	n.a.	11220.2	nM	PMID[449711]
NPT2	Others	Unspecified		Potency	n.a.	6309.6	nM	PMID[449736]
NPT2	Others	Unspecified		Potency	n.a.	12589.3	nM	PMID[449712]
NPT2	Others	Unspecified		Potency	n.a.	14125.4	nM	PMID[449711]
NPT2	Others	Unspecified		Potency	n.a.	22387.2	nM	PMID[449736]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[449712]
NPT2	Others	Unspecified		Potency	n.a.	15848.9	nM	PMID[449736]
NPT27	Others	Unspecified		Ratio	=	-1.0	n.a.	PMID[449743]
NPT27	Others	Unspecified		Ratio	=	0.7	n.a.	PMID[449743]
NPT27	Others	Unspecified		Papp	=	0.7	ucm/s	PMID[449743]
NPT27	Others	Unspecified		Papp	=	1.0	ucm/s	PMID[449743]
NPT27	Others	Unspecified		Ratio	=	3.5	n.a.	PMID[449743]
NPT27	Others	Unspecified		Km	=	91000.0	nM	PMID[449744]
NPT27	Others	Unspecified		Vmax	=	1.65	area/min/mg	PMID[449744]
NPT27	Others	Unspecified		CL	=	0.018	mL.min-1.g-1	PMID[449744]
NPT902	Individual Protein	UDP-glucuronosyltransferase 1A4	Homo sapiens	Km	=	114000.0	nM	PMID[449744]
NPT902	Individual Protein	UDP-glucuronosyltransferase 1A4	Homo sapiens	Vmax	=	1.65	area/min/mg	PMID[449744]
NPT902	Individual Protein	UDP-glucuronosyltransferase 1A4	Homo sapiens	CL	=	0.014	mL.min-1.g-1	PMID[449744]
NPT902	Individual Protein	UDP-glucuronosyltransferase 1A4	Homo sapiens	Km	=	126000.0	nM	PMID[449744]
NPT902	Individual Protein	UDP-glucuronosyltransferase 1A4	Homo sapiens	Vmax	=	2.23	area/min/mg	PMID[449744]
NPT902	Individual Protein	UDP-glucuronosyltransferase 1A4	Homo sapiens	CL	=	0.018	mL.min-1.g-1	PMID[449744]
NPT27	Others	Unspecified		Km	=	101000.0	nM	PMID[449744]
NPT27	Others	Unspecified		Vmax	=	3.14	area/min/mg	PMID[449744]
NPT27	Others	Unspecified		CL	=	0.03	mL.min-1.g-1	PMID[449744]
NPT27	Others	Unspecified		Km	=	51800.0	nM	PMID[449744]
NPT27	Others	Unspecified		Vmax	=	0.04	area/min/mg	PMID[449744]
NPT27	Others	Unspecified		CL	=	0.001	mL.min-1.g-1	PMID[449744]
NPT27	Others	Unspecified		Papp	=	3.6	ucm/s	PMID[449743]
NPT605	Organism	Homo sapiens	Homo sapiens	Fabs	=	25.0	%	PMID[449743]
NPT624	Tissue	Plasma	Mus musculus	Ratio AUC	=	8.2	n.a.	PMID[449743]
NPT27	Others	Unspecified		Ratio	=	80.0	n.a.	PMID[449743]
NPT27	Others	Unspecified		Ratio	=	81.0	n.a.	PMID[449743]
NPT21953	PROTEIN FAMILY	Cytochrome P450 3A	Homo sapiens	Ki	=	360.0	nM	PMID[449746]
NPT21953	PROTEIN FAMILY	Cytochrome P450 3A	Homo sapiens	Ki	=	610.0	nM	PMID[449746]
NPT21953	PROTEIN FAMILY	Cytochrome P450 3A	Homo sapiens	IC50	=	740.0	nM	PMID[449746]
NPT21953	PROTEIN FAMILY	Cytochrome P450 3A	Homo sapiens	IC50	=	940.0	nM	PMID[449746]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	53.0	%	PMID[449747]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	50.67	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	41000.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	348.33	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	75.67	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	163.3	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	31670000.0	nM	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	99.33	mEq.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	790.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	194.33	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.6	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1493.3	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	133.33	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.33	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	126.3	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.77	mEq.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.97	mEq.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	58300.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	16.7	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASO	=	0.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	115.33	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	12942.67	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	191.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1684.33	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	0.0	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.67	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5730000.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.53	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	139700.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	14930.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	86.67	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.37	pg	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	382700.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.77	fL	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.33	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	11.33	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.0	/100WBC	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1252330.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	51.33	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42300.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	303.0	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	80.0	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	170.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	27670000.0	nM	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	101.67	mEq.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	810.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	231.0	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1640.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	171.67	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	132.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.36	mEq.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.37	mEq.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	61300.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	17.3	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	0.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	15415.33	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	188.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1663.33	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.0	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5950000.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.57	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	141000.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	17270.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	89.33	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.77	pg	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	385700.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.53	fL	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.0	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	9.67	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1336000.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	33.33	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	43000.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	290.33	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	67.67	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	150.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	27330000.0	nM	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	99.0	mEq.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	933.3	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	220.67	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.4	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1563.3	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	188.0	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.67	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	120.3	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.35	mEq.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	142.57	mEq.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.7	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	61000.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	18.7	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	104.67	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	15984.33	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	63.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	914.67	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	6230000.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	37.9	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	151700.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	17070.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	93.67	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	400000.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	60.9	fL	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.33	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	5.33	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1434330.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	41.33	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	40300.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	309.33	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	56.67	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	183.3	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	26330000.0	nM	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	103.33	mEq.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	923.3	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	136.33	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	2073.3	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	71.67	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.0	U.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	127.7	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.78	mEq.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	147.07	mEq.L-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	60700.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	18.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	128.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	13422.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	64.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1386.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5880000.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.97	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	15000.0	cells.uL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	90.67	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.73	pg	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	399700.0	ug.mL-1	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	59.4	fL	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	8.33	%	PMID[449749]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1427670.0	cells.uL-1	PMID[449749]
NPT2	Others	Unspecified		IC50	=	18.45	nM	PMID[449750]
NPT21954	CELL-LINE	Vero 76	Chlorocebus sabaeus	IC50	>	100000.0	nM	PMID[449750]
NPT32	Organism	Mus musculus	Mus musculus	CL	=	29.5	mL.min-1.kg-1	PMID[449750]
NPT32	Organism	Mus musculus	Mus musculus	Vdss	=	1.8	L.kg-1	PMID[449750]
NPT32	Organism	Mus musculus	Mus musculus	T1/2	=	0.952	hr	PMID[449750]
NPT32	Organism	Mus musculus	Mus musculus	AUC	=	1617.0	ng.hr.mL-1	PMID[449750]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	0.01	ug.mL-1	PMID[449750]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	0.025	ug.mL-1	PMID[449750]
NPT713	Individual Protein	Bile salt export pump	Homo sapiens	IC50	=	7180.0	nM	PMID[449751]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	0.252	uM.hr	PMID[449751]
NPT605	Organism	Homo sapiens	Homo sapiens	Css	=	0.011	uM	PMID[449751]
NPT2	Others	Unspecified		Ratio	=	0.001	n.a.	PMID[449751]
NPT2	Others	Unspecified		Ratio	=	0.0	n.a.	PMID[449751]
NPT605	Organism	Homo sapiens	Homo sapiens	DILI_severity_class	=	5.0	n.a.	PMID[449752]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	0.01	ug.mL-1	PMID[449754]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	3.58	%	PMID[449756]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	0.3285	n.a.	PMID[449757]
NPT2	Others	Unspecified		IC50	=	0.000027	ug.mL-1	PMID[449759]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	IC50	=	0.001	ug.mL-1	PMID[449759]
NPT20	Organism	Candida albicans	Candida albicans	IC50	=	0.005	ug.mL-1	PMID[449759]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	IC50	=	0.015	ug.mL-1	PMID[449759]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	FICI	=	0.38	n.a.	PMID[449759]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MST	=	6.5	day	PMID[449761]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	5.536	%	PMID[449763]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.02	%	PMID[449764]
NPT2	Others	Unspecified		IC50	=	2.0	nM	PMID[449766]
NPT2	Others	Unspecified		IC50	=	0.4	nM	PMID[449766]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1900.0	nM	PMID[449767]

☑ 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 NPC99864 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	149
0.1-0.2	791
0.2-0.3	3557
0.3-0.4	12835
0.4-0.5	16781
0.5-0.6	7426
0.6-0.7	1133
0.7-0.8	22
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9919	High Similarity	NPC120420
0.7704	Intermediate Similarity	NPC314282
0.7609	Intermediate Similarity	NPC316401
0.7556	Intermediate Similarity	NPC313342
0.7556	Intermediate Similarity	NPC314512
0.7556	Intermediate Similarity	NPC313333
0.7556	Intermediate Similarity	NPC314451
0.7353	Intermediate Similarity	NPC314629
0.7338	Intermediate Similarity	NPC316205
0.7338	Intermediate Similarity	NPC315387
0.7293	Intermediate Similarity	NPC6531
0.7252	Intermediate Similarity	NPC1111
0.7252	Intermediate Similarity	NPC261750
0.7226	Intermediate Similarity	NPC316133
0.7226	Intermediate Similarity	NPC318445
0.7218	Intermediate Similarity	NPC30196
0.7206	Intermediate Similarity	NPC23963
0.7185	Intermediate Similarity	NPC314268
0.7185	Intermediate Similarity	NPC477515
0.7185	Intermediate Similarity	NPC67917
0.7185	Intermediate Similarity	NPC313802
0.7121	Intermediate Similarity	NPC60432
0.7	Intermediate Similarity	NPC137453
0.6978	Remote Similarity	NPC315783
0.694	Remote Similarity	NPC469597
0.6912	Remote Similarity	NPC475642
0.6901	Remote Similarity	NPC329919
0.6901	Remote Similarity	NPC477793
0.6899	Remote Similarity	NPC321485
0.6899	Remote Similarity	NPC322372
0.6899	Remote Similarity	NPC319334
0.6899	Remote Similarity	NPC317377
0.6899	Remote Similarity	NPC327517
0.6884	Remote Similarity	NPC477143
0.6884	Remote Similarity	NPC477140
0.6875	Remote Similarity	NPC120335
0.6861	Remote Similarity	NPC106791
0.6861	Remote Similarity	NPC156336
0.6861	Remote Similarity	NPC120599
0.6861	Remote Similarity	NPC200412
0.6861	Remote Similarity	NPC201889
0.6835	Remote Similarity	NPC475383
0.6835	Remote Similarity	NPC156379
0.6822	Remote Similarity	NPC227622
0.6812	Remote Similarity	NPC241050
0.6794	Remote Similarity	NPC476740
0.6794	Remote Similarity	NPC476738
0.6791	Remote Similarity	NPC474431
0.6791	Remote Similarity	NPC474411
0.6786	Remote Similarity	NPC273185
0.6769	Remote Similarity	NPC309398
0.6767	Remote Similarity	NPC315836
0.6767	Remote Similarity	NPC313668
0.6761	Remote Similarity	NPC309525
0.6741	Remote Similarity	NPC275100
0.6739	Remote Similarity	NPC235625
0.6735	Remote Similarity	NPC75318
0.6718	Remote Similarity	NPC472748
0.669	Remote Similarity	NPC470922
0.6689	Remote Similarity	NPC243902
0.6689	Remote Similarity	NPC472430
0.6689	Remote Similarity	NPC145899
0.6667	Remote Similarity	NPC472749
0.6667	Remote Similarity	NPC21713
0.6667	Remote Similarity	NPC76999
0.6667	Remote Similarity	NPC475608
0.6667	Remote Similarity	NPC472751
0.6643	Remote Similarity	NPC109607
0.6643	Remote Similarity	NPC107338
0.6642	Remote Similarity	NPC103391
0.6642	Remote Similarity	NPC472536
0.6642	Remote Similarity	NPC145501
0.6642	Remote Similarity	NPC218602
0.6641	Remote Similarity	NPC472747
0.6641	Remote Similarity	NPC474581
0.6641	Remote Similarity	NPC473816
0.6641	Remote Similarity	NPC475367
0.6641	Remote Similarity	NPC472750
0.6623	Remote Similarity	NPC316249
0.6621	Remote Similarity	NPC477196
0.6618	Remote Similarity	NPC474497
0.6615	Remote Similarity	NPC188785
0.66	Remote Similarity	NPC200788
0.66	Remote Similarity	NPC243680
0.6599	Remote Similarity	NPC73829
0.6599	Remote Similarity	NPC119794
0.6593	Remote Similarity	NPC196073
0.6593	Remote Similarity	NPC195435
0.6593	Remote Similarity	NPC83005
0.6587	Remote Similarity	NPC478037
0.6587	Remote Similarity	NPC478036
0.6582	Remote Similarity	NPC265699
0.6582	Remote Similarity	NPC315809
0.6582	Remote Similarity	NPC475527
0.6582	Remote Similarity	NPC314050
0.6575	Remote Similarity	NPC477197
0.6573	Remote Similarity	NPC321197
0.6571	Remote Similarity	NPC475775
0.6571	Remote Similarity	NPC476529
0.6569	Remote Similarity	NPC311592
0.6569	Remote Similarity	NPC75167
0.6569	Remote Similarity	NPC193471
0.6569	Remote Similarity	NPC130124
0.6567	Remote Similarity	NPC475150
0.6567	Remote Similarity	NPC193765
0.6567	Remote Similarity	NPC473807
0.6565	Remote Similarity	NPC472754
0.6552	Remote Similarity	NPC477192
0.6552	Remote Similarity	NPC477191
0.6552	Remote Similarity	NPC475281
0.6552	Remote Similarity	NPC470475
0.6552	Remote Similarity	NPC477193
0.6552	Remote Similarity	NPC477075
0.6552	Remote Similarity	NPC477194
0.6552	Remote Similarity	NPC470476
0.6552	Remote Similarity	NPC329923
0.6552	Remote Similarity	NPC477078
0.6544	Remote Similarity	NPC316984
0.6544	Remote Similarity	NPC29501
0.6544	Remote Similarity	NPC30911
0.6541	Remote Similarity	NPC187497
0.6541	Remote Similarity	NPC475599
0.6541	Remote Similarity	NPC113620
0.6541	Remote Similarity	NPC100612
0.6541	Remote Similarity	NPC174336
0.6531	Remote Similarity	NPC477195
0.6531	Remote Similarity	NPC189393
0.6531	Remote Similarity	NPC312650
0.6531	Remote Similarity	NPC90814
0.6531	Remote Similarity	NPC475472
0.6531	Remote Similarity	NPC476776
0.6522	Remote Similarity	NPC469877
0.6522	Remote Similarity	NPC470919
0.6522	Remote Similarity	NPC181145
0.6513	Remote Similarity	NPC82931
0.6513	Remote Similarity	NPC210729
0.6513	Remote Similarity	NPC172365
0.651	Remote Similarity	NPC280941
0.651	Remote Similarity	NPC110700
0.651	Remote Similarity	NPC262813
0.651	Remote Similarity	NPC235772
0.651	Remote Similarity	NPC472428
0.651	Remote Similarity	NPC279915
0.6507	Remote Similarity	NPC244296
0.6507	Remote Similarity	NPC470913
0.6507	Remote Similarity	NPC273878
0.6507	Remote Similarity	NPC269484
0.6507	Remote Similarity	NPC477076
0.6507	Remote Similarity	NPC164476
0.6507	Remote Similarity	NPC305793
0.6507	Remote Similarity	NPC141600
0.6507	Remote Similarity	NPC477077
0.6507	Remote Similarity	NPC470518
0.6507	Remote Similarity	NPC470912
0.6507	Remote Similarity	NPC107536
0.6507	Remote Similarity	NPC121601
0.6507	Remote Similarity	NPC9470
0.6507	Remote Similarity	NPC88311
0.6507	Remote Similarity	NPC471471
0.6507	Remote Similarity	NPC1314
0.6507	Remote Similarity	NPC252289
0.6507	Remote Similarity	NPC252657
0.6507	Remote Similarity	NPC280029
0.6507	Remote Similarity	NPC11577
0.6507	Remote Similarity	NPC472267
0.6507	Remote Similarity	NPC477079
0.6507	Remote Similarity	NPC115656
0.6507	Remote Similarity	NPC97918
0.6507	Remote Similarity	NPC82380
0.6503	Remote Similarity	NPC18945
0.6503	Remote Similarity	NPC265557
0.6503	Remote Similarity	NPC91693
0.6503	Remote Similarity	NPC105926
0.65	Remote Similarity	NPC297179
0.6496	Remote Similarity	NPC469865
0.6489	Remote Similarity	NPC472753
0.6486	Remote Similarity	NPC225791
0.6483	Remote Similarity	NPC470780
0.6483	Remote Similarity	NPC204556
0.6479	Remote Similarity	NPC470779
0.6475	Remote Similarity	NPC44170
0.6475	Remote Similarity	NPC259306
0.6475	Remote Similarity	NPC470628
0.6475	Remote Similarity	NPC474046
0.6467	Remote Similarity	NPC141215
0.6467	Remote Similarity	NPC251998
0.6467	Remote Similarity	NPC190065
0.6467	Remote Similarity	NPC471089
0.6466	Remote Similarity	NPC64168
0.6463	Remote Similarity	NPC473838
0.6463	Remote Similarity	NPC262796
0.6463	Remote Similarity	NPC172374
0.6463	Remote Similarity	NPC271610
0.6463	Remote Similarity	NPC264566
0.6463	Remote Similarity	NPC173435
0.6463	Remote Similarity	NPC475167
0.6463	Remote Similarity	NPC301639
0.6463	Remote Similarity	NPC329993
0.6463	Remote Similarity	NPC476775
0.6463	Remote Similarity	NPC476780

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 NPC99864 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	120
0.1-0.2	620
0.2-0.3	2711
0.3-0.4	3497
0.4-0.5	1712
0.5-0.6	412
0.6-0.7	60
0.7-0.8	14
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8415	Approved
0.976	High Similarity	NPD8387	Clinical (unspecified phase)
0.8947	High Similarity	NPD8384	Approved
0.8151	Intermediate Similarity	NPD8414	Discontinued
0.7761	Intermediate Similarity	NPD8451	Approved
0.7704	Intermediate Similarity	NPD8448	Approved
0.7664	Intermediate Similarity	NPD8391	Approved
0.7664	Intermediate Similarity	NPD8390	Approved
0.7664	Intermediate Similarity	NPD8392	Approved
0.7594	Intermediate Similarity	NPD8274	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD8341	Approved
0.7556	Intermediate Similarity	NPD8342	Approved
0.7556	Intermediate Similarity	NPD8299	Approved
0.7556	Intermediate Similarity	NPD8340	Approved
0.7407	Intermediate Similarity	NPD8080	Discontinued
0.7372	Intermediate Similarity	NPD8273	Phase 1
0.7293	Intermediate Similarity	NPD8137	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD7642	Approved
0.708	Intermediate Similarity	NPD6921	Approved
0.6985	Remote Similarity	NPD7641	Discontinued
0.6978	Remote Similarity	NPD7830	Approved
0.6978	Remote Similarity	NPD7829	Approved
0.6957	Remote Similarity	NPD8444	Approved
0.6948	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD8276	Approved
0.6899	Remote Similarity	NPD8275	Approved
0.6828	Remote Similarity	NPD8338	Approved
0.6822	Remote Similarity	NPD8083	Approved
0.6822	Remote Similarity	NPD8139	Approved
0.6822	Remote Similarity	NPD8085	Approved
0.6822	Remote Similarity	NPD8138	Approved
0.6822	Remote Similarity	NPD8084	Approved
0.6822	Remote Similarity	NPD8082	Approved
0.6822	Remote Similarity	NPD8086	Approved
0.6794	Remote Similarity	NPD8393	Approved
0.6742	Remote Similarity	NPD8140	Approved
0.6718	Remote Similarity	NPD8081	Approved
0.6692	Remote Similarity	NPD8300	Approved
0.6692	Remote Similarity	NPD8301	Approved
0.6691	Remote Similarity	NPD1376	Discontinued
0.6617	Remote Similarity	NPD8307	Discontinued
0.6597	Remote Similarity	NPD8074	Phase 3
0.6596	Remote Similarity	NPD6909	Approved
0.6596	Remote Similarity	NPD6908	Approved
0.6552	Remote Similarity	NPD8336	Approved
0.6552	Remote Similarity	NPD8337	Approved
0.6544	Remote Similarity	NPD2204	Approved
0.6525	Remote Similarity	NPD8347	Approved
0.6525	Remote Similarity	NPD8346	Approved
0.6525	Remote Similarity	NPD8345	Approved
0.6471	Remote Similarity	NPD8087	Discontinued
0.6423	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD7299	Clinical (unspecified phase)
0.6397	Remote Similarity	NPD8306	Approved
0.6397	Remote Similarity	NPD8305	Approved
0.6389	Remote Similarity	NPD8328	Phase 3
0.6364	Remote Similarity	NPD8513	Phase 3
0.6364	Remote Similarity	NPD8516	Approved
0.6364	Remote Similarity	NPD8517	Approved
0.6364	Remote Similarity	NPD8515	Approved
0.6324	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6319	Remote Similarity	NPD8417	Discontinued
0.6308	Remote Similarity	NPD7839	Suspended
0.6266	Remote Similarity	NPD2575	Approved
0.625	Remote Similarity	NPD7983	Approved
0.625	Remote Similarity	NPD8267	Approved
0.625	Remote Similarity	NPD8269	Approved
0.625	Remote Similarity	NPD8268	Approved
0.625	Remote Similarity	NPD8266	Approved
0.6232	Remote Similarity	NPD6421	Discontinued
0.62	Remote Similarity	NPD7260	Phase 2
0.6197	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD6686	Approved
0.6061	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.6058	Remote Similarity	NPD7333	Discontinued
0.6053	Remote Similarity	NPD2613	Approved
0.6053	Remote Similarity	NPD6845	Suspended
0.6047	Remote Similarity	NPD6698	Approved
0.6047	Remote Similarity	NPD46	Approved
0.604	Remote Similarity	NPD7746	Phase 1
0.604	Remote Similarity	NPD7747	Phase 1
0.6039	Remote Similarity	NPD3087	Approved
0.6039	Remote Similarity	NPD3616	Approved
0.6039	Remote Similarity	NPD3090	Approved
0.6039	Remote Similarity	NPD2570	Approved
0.6039	Remote Similarity	NPD4745	Approved
0.6039	Remote Similarity	NPD2574	Discontinued
0.6039	Remote Similarity	NPD2566	Approved
0.6039	Remote Similarity	NPD2573	Approved
0.6039	Remote Similarity	NPD3615	Approved
0.6039	Remote Similarity	NPD2571	Approved
0.6039	Remote Similarity	NPD3088	Approved
0.6039	Remote Similarity	NPD3614	Approved
0.6039	Remote Similarity	NPD4746	Phase 3
0.6039	Remote Similarity	NPD3089	Approved
0.6039	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6028	Remote Similarity	NPD6430	Approved
0.6028	Remote Similarity	NPD6429	Approved
0.5986	Remote Similarity	NPD7624	Clinical (unspecified phase)
0.5986	Remote Similarity	NPD7623	Phase 3
0.5975	Remote Similarity	NPD5193	Discontinued
0.5962	Remote Similarity	NPD4686	Approved
0.5962	Remote Similarity	NPD4685	Phase 3
0.5962	Remote Similarity	NPD4684	Phase 3
0.5962	Remote Similarity	NPD6333	Approved
0.5962	Remote Similarity	NPD6334	Approved
0.596	Remote Similarity	NPD7319	Approved
0.5959	Remote Similarity	NPD6319	Approved
0.5955	Remote Similarity	NPD8368	Discontinued
0.5954	Remote Similarity	NPD5779	Approved
0.5954	Remote Similarity	NPD5778	Approved
0.5944	Remote Similarity	NPD8407	Phase 2
0.5926	Remote Similarity	NPD8323	Discontinued
0.5921	Remote Similarity	NPD7751	Phase 1
0.5916	Remote Similarity	NPD8319	Approved
0.5916	Remote Similarity	NPD8320	Phase 1
0.5915	Remote Similarity	NPD8297	Approved
0.5906	Remote Similarity	NPD7492	Approved
0.5902	Remote Similarity	NPD8435	Approved
0.5897	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.5894	Remote Similarity	NPD7736	Approved
0.5893	Remote Similarity	NPD7749	Clinical (unspecified phase)
0.5867	Remote Similarity	NPD7507	Approved
0.5867	Remote Similarity	NPD6616	Approved
0.5862	Remote Similarity	NPD7500	Approved
0.5852	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.585	Remote Similarity	NPD6054	Approved
0.5846	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.5846	Remote Similarity	NPD6101	Approved
0.5844	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.5828	Remote Similarity	NPD7078	Approved
0.5828	Remote Similarity	NPD8293	Discontinued
0.5817	Remote Similarity	NPD6914	Discontinued
0.5816	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.5815	Remote Similarity	NPD8360	Approved
0.5815	Remote Similarity	NPD8361	Approved
0.5811	Remote Similarity	NPD7739	Clinical (unspecified phase)
0.5804	Remote Similarity	NPD6882	Approved
0.5796	Remote Similarity	NPD5119	Approved
0.5796	Remote Similarity	NPD5120	Approved
0.5796	Remote Similarity	NPD5121	Approved
0.5792	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.5786	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.5772	Remote Similarity	NPD6370	Approved
0.5764	Remote Similarity	NPD8133	Approved
0.5758	Remote Similarity	NPD6411	Approved
0.5752	Remote Similarity	NPD2625	Approved
0.5752	Remote Similarity	NPD2627	Approved
0.5752	Remote Similarity	NPD2159	Approved
0.5752	Remote Similarity	NPD2160	Approved
0.5752	Remote Similarity	NPD2628	Approved
0.5752	Remote Similarity	NPD2626	Approved
0.5743	Remote Similarity	NPD6059	Approved
0.5742	Remote Similarity	NPD4620	Approved
0.5742	Remote Similarity	NPD5203	Approved
0.5742	Remote Similarity	NPD5201	Approved
0.5742	Remote Similarity	NPD4617	Approved
0.5734	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.5733	Remote Similarity	NPD7122	Discontinued
0.5733	Remote Similarity	NPD7604	Phase 2
0.5724	Remote Similarity	NPD1000	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD4211	Phase 1
0.5705	Remote Similarity	NPD6015	Approved
0.5705	Remote Similarity	NPD6016	Approved
0.5698	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.5696	Remote Similarity	NPD8265	Approved
0.5695	Remote Similarity	NPD2611	Approved
0.5695	Remote Similarity	NPD4215	Approved
0.5695	Remote Similarity	NPD4217	Approved
0.5695	Remote Similarity	NPD2612	Approved
0.5695	Remote Similarity	NPD4218	Approved
0.5695	Remote Similarity	NPD4216	Approved
0.5695	Remote Similarity	NPD3132	Approved
0.5695	Remote Similarity	NPD3131	Approved
0.5695	Remote Similarity	NPD2610	Approved
0.5695	Remote Similarity	NPD2609	Approved
0.5695	Remote Similarity	NPD2608	Approved
0.5682	Remote Similarity	NPD7838	Discovery
0.5676	Remote Similarity	NPD7518	Approved
0.5676	Remote Similarity	NPD7517	Approved
0.5676	Remote Similarity	NPD7519	Approved
0.5667	Remote Similarity	NPD5988	Approved
0.5663	Remote Similarity	NPD7701	Phase 2
0.5646	Remote Similarity	NPD7115	Discovery
0.5646	Remote Similarity	NPD6009	Approved
0.5644	Remote Similarity	NPD6681	Discovery
0.5634	Remote Similarity	NPD6899	Approved
0.5634	Remote Similarity	NPD6881	Approved
0.5625	Remote Similarity	NPD6650	Approved
0.5625	Remote Similarity	NPD6649	Approved
0.5625	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD8130	Phase 1
0.5625	Remote Similarity	NPD2690	Discontinued
0.5603	Remote Similarity	NPD5739	Approved
0.5603	Remote Similarity	NPD6402	Approved
0.5603	Remote Similarity	NPD7128	Approved
0.5603	Remote Similarity	NPD6675	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