NPASS Compound

Structure

NPC489610 OpenBabel06302215242D 60 68 0 0 1 0 0 0 0 0999 V2000 -4.6103 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9933 -1.3794 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1923 -1.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8809 -2.3962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5225 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -0.5171 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8535 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -0.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 -2.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -0.7262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 -1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 0.2520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4719 0.7520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5208 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 1.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 2.0610 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6179 2.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 3.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 2.2520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0897 2.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 3.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 1.7520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2040 1.7520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2040 0.7520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2040 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 1.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 -0.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 -0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 -0.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1302 -1.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 -1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 -0.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 -0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 -0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3664 -1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 -2.6902 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.7555 -2.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6809 -1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 0.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1128 0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3717 1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 2.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4398 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 0.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 0.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 0.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 1.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 1.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 -0.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 48 1 0 0 0 0 3 4 1 0 0 0 0 3 60 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 56 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 30 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 30 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 31 32 1 0 0 0 0 31 38 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 42 55 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 49 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 49 54 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	824.4
Volume:	827.415
LogP:	3.782
LogD:	2.776
LogS:	-4.519
# Rotatable Bonds:	11
TPSA:	171.17
# H-Bond Aceptor:	14
# H-Bond Donor:	3
# Rings:	9
# Heavy Atoms:	14

MedChem Properties

QED Drug-Likeness Score:	0.131
Synthetic Accessibility Score:	7.261
Fsp3:	0.565
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:	-5.706
MDCK Permeability:	2.4976112399599515e-05
Pgp-inhibitor:	0.0
Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.961
20% Bioavailability (F20%):	0.995
30% Bioavailability (F30%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.148
Plasma Protein Binding (PPB):	57.46881103515625%
Volume Distribution (VD):	1.495
Pgp-substrate:	36.28730010986328%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003
CYP1A2-substrate:	0.989
CYP2C19-inhibitor:	0.037
CYP2C19-substrate:	0.874
CYP2C9-inhibitor:	0.073
CYP2C9-substrate:	0.14
CYP2D6-inhibitor:	0.83
CYP2D6-substrate:	0.356
CYP3A4-inhibitor:	0.837
CYP3A4-substrate:	0.937

ADMET: Excretion

Clearance (CL):	1.754
Half-life (T1/2):	0.019

ADMET: Toxicity

hERG Blockers:	0.925
Human Hepatotoxicity (H-HT):	0.823
Drug-inuced Liver Injury (DILI):	0.038
AMES Toxicity:	0.048
Rat Oral Acute Toxicity:	0.894
Maximum Recommended Daily Dose:	0.987
Skin Sensitization:	0.013
Carcinogencity:	0.072
Eye Corrosion:	0.003
Eye Irritation:	0.004
Respiratory Toxicity:	0.935

Download Data

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

Natural Product: NPC489610

Natural Product ID:	NPC489610
*Common Name:**	AQTQHPDCURKLKT-JKDPCDLQSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	AQTQHPDCURKLKT-JKDPCDLQSA-N
Standard InCHI:	InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1
SMILES:	CC[C@@]1(C[C@@H]2C[C@](c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@]54CCN4CC=C[C@](CC)([C@@H]54)[C@H]([C@@]3(C(=O)OC)O)OC(=O)C)(c3c(CCN(C2)C1)c1ccccc1[nH]3)C(=O)OC)O.OS(=O)(=O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	249332
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000279] Alkaloids and derivatives [CHEMONTID:0002756] Vinca alkaloids

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

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO40305	Pseudoceratina verrucosa	Species	Pseudoceratinidae	Eukaryota	n.a.	n.a.	n.a.	PMID[23489291]

☑ 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
GI50	92
IC50	50
LD50	3
Others	204

Activity Type	# Activity
Cell Line	104
CELL-LINE	42
Individual Protein	6
NON-MOLECULAR	176
Organism	17
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2589	Cell Line	Panel leukemia (Carcinoma cell lines)	Homo sapiens	GI50	=	100.0	nM	PMID[12036377]
NPT3877	Cell Line	NSCLC	Homo sapiens	GI50	=	251.19	nM	PMID[12036377]
NPT2589	Cell Line	Panel leukemia (Carcinoma cell lines)	Homo sapiens	TGI	=	-4.8	n.a.	PMID[12036377]
NPT3877	Cell Line	NSCLC	Homo sapiens	TGI	=	-4.8	n.a.	PMID[12036377]
NPT2589	Cell Line	Panel leukemia (Carcinoma cell lines)	Homo sapiens	LC50	=	-3.2	n.a.	PMID[12036377]
NPT3877	Cell Line	NSCLC	Homo sapiens	LC50	=	-3.6	n.a.	PMID[12036377]
NPT4720	Cell Line	Leukemia cells	Homo sapiens	GI50	=	7.0	n.a.	PMID[16107161]
NPT517	Cell Line	Panel NCI-60 (60 carcinoma cell lines)	Homo sapiens	GI50	=	6.7	n.a.	PMID[16107161]
NPT4720	Cell Line	Leukemia cells	Homo sapiens	TGI	=	4.8	n.a.	PMID[16107161]
NPT3877	Cell Line	NSCLC	Homo sapiens	TGI	=	4.8	n.a.	PMID[16107161]
NPT6511	Cell Line	Colon cells	Homo sapiens	TGI	=	5.4	n.a.	PMID[16107161]
NPT5530	Cell Line	CNS cells	Homo sapiens	TGI	=	5.2	n.a.	PMID[16107161]
NPT3880	Cell Line	Melanoma cells	Homo sapiens	TGI	=	5.1	n.a.	PMID[16107161]
NPT6428	Cell Line	Ovarian carcinoma cells	Homo sapiens	TGI	=	4.7	n.a.	PMID[16107161]
NPT6593	Cell Line	Renal cells	Homo sapiens	TGI	=	4.7	n.a.	PMID[16107161]
NPT6369	Cell Line	Prostate cells	Homo sapiens	TGI	=	5.2	n.a.	PMID[16107161]
NPT5230	Cell Line	Breast carcinoma cells	Homo sapiens	TGI	=	5.1	n.a.	PMID[16107161]
NPT3877	Cell Line	NSCLC	Homo sapiens	GI50	=	6.6	n.a.	PMID[16107161]
NPT517	Cell Line	Panel NCI-60 (60 carcinoma cell lines)	Homo sapiens	TGI	=	5.0	n.a.	PMID[16107161]
NPT4720	Cell Line	Leukemia cells	Homo sapiens	LC50	=	3.2	n.a.	PMID[16107161]
NPT3877	Cell Line	NSCLC	Homo sapiens	LC50	=	3.6	n.a.	PMID[16107161]
NPT6511	Cell Line	Colon cells	Homo sapiens	LC50	=	4.1	n.a.	PMID[16107161]
NPT5530	Cell Line	CNS cells	Homo sapiens	LC50	=	3.7	n.a.	PMID[16107161]
NPT3880	Cell Line	Melanoma cells	Homo sapiens	LC50	=	3.6	n.a.	PMID[16107161]
NPT6428	Cell Line	Ovarian carcinoma cells	Homo sapiens	LC50	=	3.5	n.a.	PMID[16107161]
NPT6593	Cell Line	Renal cells	Homo sapiens	LC50	=	3.6	n.a.	PMID[16107161]
NPT6369	Cell Line	Prostate cells	Homo sapiens	LC50	=	3.5	n.a.	PMID[16107161]
NPT5230	Cell Line	Breast carcinoma cells	Homo sapiens	LC50	=	3.5	n.a.	PMID[16107161]
NPT6511	Cell Line	Colon cells	Homo sapiens	GI50	=	7.0	n.a.	PMID[16107161]
NPT517	Cell Line	Panel NCI-60 (60 carcinoma cell lines)	Homo sapiens	LC50	=	3.6	n.a.	PMID[16107161]
NPT5530	Cell Line	CNS cells	Homo sapiens	GI50	=	6.9	n.a.	PMID[16107161]
NPT3880	Cell Line	Melanoma cells	Homo sapiens	GI50	=	6.8	n.a.	PMID[16107161]
NPT6428	Cell Line	Ovarian carcinoma cells	Homo sapiens	GI50	=	6.5	n.a.	PMID[16107161]
NPT6593	Cell Line	Renal cells	Homo sapiens	GI50	=	6.5	n.a.	PMID[16107161]
NPT6369	Cell Line	Prostate cells	Homo sapiens	GI50	=	6.9	n.a.	PMID[16107161]
NPT5230	Cell Line	Breast carcinoma cells	Homo sapiens	GI50	=	6.5	n.a.	PMID[16107161]
NPT377	Cell Line	OVCAR-3	Homo sapiens	IC50	=	10.0	nM	PMID[15857148]
NPT458	Cell Line	IGROV-1	Homo sapiens	IC50	=	10.0	nM	PMID[15857148]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	10.0	nM	PMID[15857148]
NPT2318	Cell Line	A172	Homo sapiens	IC50	>	100000.0	nM	PMID[15857148]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	100.0	nM	PMID[15857148]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	100.0	nM	PMID[15857148]
NPT2589	Cell Line	Panel leukemia (Carcinoma cell lines)	Homo sapiens	GI50	=	100.0	nM	PMID[17154522]
NPT2589	Cell Line	Panel leukemia (Carcinoma cell lines)	Homo sapiens	TGI	=	15848.93	nM	PMID[17154522]
NPT2589	Cell Line	Panel leukemia (Carcinoma cell lines)	Homo sapiens	LC50	=	1584893192461.11	nM	PMID[17154522]
NPT3877	Cell Line	NSCLC	Homo sapiens	GI50	=	251.19	nM	PMID[17154522]
NPT3877	Cell Line	NSCLC	Homo sapiens	TGI	=	15848.93	nM	PMID[17154522]
NPT3877	Cell Line	NSCLC	Homo sapiens	LC50	=	251188.64	nM	PMID[17154522]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	11.2	ug.mL-1	PMID[17432904]
NPT3877	Cell Line	NSCLC	Homo sapiens	GI50	=	251.19	nM	PMID[17559205]
NPT3877	Cell Line	NSCLC	Homo sapiens	TGI	=	15848.93	nM	PMID[17559205]
NPT3877	Cell Line	NSCLC	Homo sapiens	LC50	=	251188.64	nM	PMID[17559205]
NPT4720	Cell Line	Leukemia cells	Homo sapiens	GI50	=	100.0	nM	PMID[19006285]
NPT3877	Cell Line	NSCLC	Homo sapiens	GI50	=	251.19	nM	PMID[19006285]
NPT3880	Cell Line	Melanoma cells	Homo sapiens	GI50	=	158.49	nM	PMID[19006285]
NPT4720	Cell Line	Leukemia cells	Homo sapiens	TGI	=	15848.93	nM	PMID[19006285]
NPT3877	Cell Line	NSCLC	Homo sapiens	TGI	=	15848.93	nM	PMID[19006285]
NPT3880	Cell Line	Melanoma cells	Homo sapiens	TGI	=	7943.28	nM	PMID[19006285]
NPT4720	Cell Line	Leukemia cells	Homo sapiens	LC50	=	630957.34	nM	PMID[19006285]
NPT3877	Cell Line	NSCLC	Homo sapiens	LC50	=	251188.64	nM	PMID[19006285]
NPT3880	Cell Line	Melanoma cells	Homo sapiens	LC50	=	251188.64	nM	PMID[19006285]
NPT4720	Cell Line	Leukemia cells	Homo sapiens	GI	=	0.1	uM	PMID[19006285]
NPT3877	Cell Line	NSCLC	Homo sapiens	GI	=	0.25	uM	PMID[19006285]
NPT3880	Cell Line	Melanoma cells	Homo sapiens	GI	=	0.16	uM	PMID[19006285]
NPT3877	Cell Line	NSCLC	Homo sapiens	GI50	=	200.0	nM	PMID[20395150]
NPT3877	Cell Line	NSCLC	Homo sapiens	TGI	=	15800.0	nM	PMID[20395150]
NPT3877	Cell Line	NSCLC	Homo sapiens	GI50	=	250.0	nM	PMID[20684599]
NPT3877	Cell Line	NSCLC	Homo sapiens	TGI	=	15850.0	nM	PMID[20684599]
NPT3877	Cell Line	NSCLC	Homo sapiens	LC50	=	251190.0	nM	PMID[20684599]
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	=	2.9	nM	PMID[20732809]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	11.0	nM	PMID[20732809]
NPT3877	Cell Line	NSCLC	Homo sapiens	GI50	=	250.0	nM	PMID[22283430]
NPT3877	Cell Line	NSCLC	Homo sapiens	TGI	=	15850.0	nM	PMID[22283430]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	10.9	%	PMID[23062825]
NPT1523	Cell Line	NFF	Homo sapiens	IC50	=	17.0	nM	PMID[23215348]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	15.0	nM	PMID[23215348]
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	=	6.1	nM	PMID[23215348]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	36.0	nM	PMID[23215348]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	20.0	nM	PMID[23215348]
NPT1523	Cell Line	NFF	Homo sapiens	IC50	=	16.9	nM	PMID[23489291]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	15.3	nM	PMID[23489291]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	35.8	nM	PMID[23489291]
NPT2831	Cell Line	P388/S	Mus musculus	Activity	=	96.0	%	PMID[430477]
NPT2831	Cell Line	P388/S	Mus musculus	Activity	=	138.0	%	PMID[430477]
NPT2831	Cell Line	P388/S	Mus musculus	Activity	=	83.0	%	PMID[430477]
NPT5929	Cell Line	P388/VCR	Mus musculus	Activity	=	0.0	%	PMID[430477]
NPT5929	Cell Line	P388/VCR	Mus musculus	Activity	=	1.2	%	PMID[430477]
NPT5929	Cell Line	P388/VCR	Mus musculus	Activity	=	0.9	%	PMID[430477]
NPT5929	Cell Line	P388/VCR	Mus musculus	Activity	=	0.6	%	PMID[430477]
NPT1161	Cell Line	CHO	Cricetulus griseus	Activity	=	40.0	%	PMID[430477]
NPT1161	Cell Line	CHO	Cricetulus griseus	Activity	=	10.0	%	PMID[430477]
NPT1034	Cell Line	Lu1	Homo sapiens	IC50	=	480.0	nM	PMID[26522953]
NPT91	Cell Line	KB	Homo sapiens	IC50	=	20.0	nM	PMID[26522953]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	690.0	nM	PMID[26522953]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	510.0	nM	PMID[26522953]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	171.5	nM	PMID[28038323]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	116.6	nM	PMID[28038323]
NPT457	Cell Line	BT-549	Homo sapiens	IC50	=	54.72	nM	PMID[28038323]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	27.6	nM	PMID[28038323]
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	72.3	nM	PMID[28038323]
NPT612	Individual Protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT1249	Individual Protein	Canalicular multispecific organic anion transporter 2	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT1028	Individual Protein	Multidrug resistance-associated protein 4	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	71830.0	nM	PMID[29174816]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	28110.0	nM	PMID[29174816]
NPT25899	CELL-LINE	Panel colon (Carcinoma cell lines)	Homo sapiens	GI50	=	100.0	nM	PMID[12036377]
NPT25900	CELL-LINE	Panel CNS (Carcinoma cell lines)	Homo sapiens	GI50	=	125.89	nM	PMID[12036377]
NPT25901	CELL-LINE	Panel melanoma (Carcinoma cell lines)	Homo sapiens	GI50	=	158.49	nM	PMID[12036377]
NPT25902	CELL-LINE	Panel ovarian (Carcinoma cell lines)	Homo sapiens	GI50	=	316.23	nM	PMID[12036377]
NPT25903	CELL-LINE	Panel renal (Carcinoma cell lines)	Homo sapiens	GI50	=	316.23	nM	PMID[12036377]
NPT25904	CELL-LINE	Panel prostate (Carcinoma cell lines)	Homo sapiens	GI50	=	125.89	nM	PMID[12036377]
NPT25905	CELL-LINE	Panel breast (Carcinoma cell lines)	Homo sapiens	GI50	=	316.23	nM	PMID[12036377]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	199.53	nM	PMID[12036377]
NPT25899	CELL-LINE	Panel colon (Carcinoma cell lines)	Homo sapiens	TGI	=	-5.4	n.a.	PMID[12036377]
NPT25900	CELL-LINE	Panel CNS (Carcinoma cell lines)	Homo sapiens	TGI	=	-5.2	n.a.	PMID[12036377]
NPT25901	CELL-LINE	Panel melanoma (Carcinoma cell lines)	Homo sapiens	TGI	=	-5.1	n.a.	PMID[12036377]
NPT25902	CELL-LINE	Panel ovarian (Carcinoma cell lines)	Homo sapiens	TGI	=	-4.7	n.a.	PMID[12036377]
NPT25903	CELL-LINE	Panel renal (Carcinoma cell lines)	Homo sapiens	TGI	=	-4.7	n.a.	PMID[12036377]
NPT25904	CELL-LINE	Panel prostate (Carcinoma cell lines)	Homo sapiens	TGI	=	-5.2	n.a.	PMID[12036377]
NPT25905	CELL-LINE	Panel breast (Carcinoma cell lines)	Homo sapiens	TGI	=	-5.1	n.a.	PMID[12036377]
NPT2	Others	Unspecified		TGI	=	-5.0	n.a.	PMID[12036377]
NPT25899	CELL-LINE	Panel colon (Carcinoma cell lines)	Homo sapiens	LC50	=	-4.1	n.a.	PMID[12036377]
NPT25900	CELL-LINE	Panel CNS (Carcinoma cell lines)	Homo sapiens	LC50	=	-3.7	n.a.	PMID[12036377]
NPT25901	CELL-LINE	Panel melanoma (Carcinoma cell lines)	Homo sapiens	LC50	=	-3.6	n.a.	PMID[12036377]
NPT25902	CELL-LINE	Panel ovarian (Carcinoma cell lines)	Homo sapiens	LC50	=	-3.5	n.a.	PMID[12036377]
NPT25903	CELL-LINE	Panel renal (Carcinoma cell lines)	Homo sapiens	LC50	=	-3.6	n.a.	PMID[12036377]
NPT25904	CELL-LINE	Panel prostate (Carcinoma cell lines)	Homo sapiens	LC50	=	-3.5	n.a.	PMID[12036377]
NPT25905	CELL-LINE	Panel breast (Carcinoma cell lines)	Homo sapiens	LC50	=	-3.5	n.a.	PMID[12036377]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	-3.6	n.a.	PMID[12036377]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	<	0.1	nM	PMID[15857148]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1.0	nM	PMID[15857148]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	100.0	nM	PMID[15857148]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	10.0	nM	PMID[15857148]
NPT25899	CELL-LINE	Panel colon (Carcinoma cell lines)	Homo sapiens	GI50	=	100.0	nM	PMID[17154522]
NPT25899	CELL-LINE	Panel colon (Carcinoma cell lines)	Homo sapiens	TGI	=	3981.07	nM	PMID[17154522]
NPT25899	CELL-LINE	Panel colon (Carcinoma cell lines)	Homo sapiens	LC50	=	79432.82	nM	PMID[17154522]
NPT25900	CELL-LINE	Panel CNS (Carcinoma cell lines)	Homo sapiens	GI50	=	125.89	nM	PMID[17154522]
NPT25900	CELL-LINE	Panel CNS (Carcinoma cell lines)	Homo sapiens	TGI	=	6309.57	nM	PMID[17154522]
NPT25900	CELL-LINE	Panel CNS (Carcinoma cell lines)	Homo sapiens	LC50	=	199526.23	nM	PMID[17154522]
NPT25901	CELL-LINE	Panel melanoma (Carcinoma cell lines)	Homo sapiens	GI50	=	158.49	nM	PMID[17154522]
NPT25901	CELL-LINE	Panel melanoma (Carcinoma cell lines)	Homo sapiens	TGI	=	7943.28	nM	PMID[17154522]
NPT25901	CELL-LINE	Panel melanoma (Carcinoma cell lines)	Homo sapiens	LC50	=	251188.64	nM	PMID[17154522]
NPT25902	CELL-LINE	Panel ovarian (Carcinoma cell lines)	Homo sapiens	GI50	=	316.23	nM	PMID[17154522]
NPT25902	CELL-LINE	Panel ovarian (Carcinoma cell lines)	Homo sapiens	TGI	=	19952.62	nM	PMID[17154522]
NPT25902	CELL-LINE	Panel ovarian (Carcinoma cell lines)	Homo sapiens	LC50	=	251188.64	nM	PMID[17154522]
NPT25903	CELL-LINE	Panel renal (Carcinoma cell lines)	Homo sapiens	GI50	=	316.23	nM	PMID[17154522]
NPT25903	CELL-LINE	Panel renal (Carcinoma cell lines)	Homo sapiens	TGI	=	19952.62	nM	PMID[17154522]
NPT25903	CELL-LINE	Panel renal (Carcinoma cell lines)	Homo sapiens	LC50	=	251188.64	nM	PMID[17154522]
NPT25904	CELL-LINE	Panel prostate (Carcinoma cell lines)	Homo sapiens	GI50	=	125.89	nM	PMID[17154522]
NPT25904	CELL-LINE	Panel prostate (Carcinoma cell lines)	Homo sapiens	TGI	=	6309.57	nM	PMID[17154522]
NPT25905	CELL-LINE	Panel breast (Carcinoma cell lines)	Homo sapiens	GI50	=	316.23	nM	PMID[17154522]
NPT25905	CELL-LINE	Panel breast (Carcinoma cell lines)	Homo sapiens	TGI	=	7943.28	nM	PMID[17154522]
NPT25905	CELL-LINE	Panel breast (Carcinoma cell lines)	Homo sapiens	LC50	=	316227.77	nM	PMID[17154522]
NPT25904	CELL-LINE	Panel prostate (Carcinoma cell lines)	Homo sapiens	LC50	=	316227.77	nM	PMID[17154522]
NPT27	Others	Unspecified		IC50	=	26.7	ug.mL-1	PMID[17432904]
NPT27	Others	Unspecified		IC50	=	28.4	ug.mL-1	PMID[17432904]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	100.0	nM	PMID[17559205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	15848.93	nM	PMID[17559205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	1584893192461.11	nM	PMID[17559205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	3981.07	nM	PMID[17559205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	79432.82	nM	PMID[17559205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	125.89	nM	PMID[17559205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	6309.57	nM	PMID[17559205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	199526.23	nM	PMID[17559205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	158.49	nM	PMID[17559205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	7943.28	nM	PMID[17559205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	251188.64	nM	PMID[17559205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	316.23	nM	PMID[17559205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	19952.62	nM	PMID[17559205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	316227.77	nM	PMID[17559205]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	100.0	nM	PMID[19006285]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	125.89	nM	PMID[19006285]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	316.23	nM	PMID[19006285]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	3981.07	nM	PMID[19006285]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	6309.57	nM	PMID[19006285]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	19952.62	nM	PMID[19006285]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	7943.28	nM	PMID[19006285]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	79432.82	nM	PMID[19006285]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	199526.23	nM	PMID[19006285]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	316227.77	nM	PMID[19006285]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	251188.64	nM	PMID[19006285]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI	=	0.1	uM	PMID[19006285]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI	=	0.13	uM	PMID[19006285]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI	=	0.32	uM	PMID[19006285]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	100.0	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	15848.93	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	630957.34	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	251.19	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	251188.64	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	3981.07	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	79432.82	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	125.89	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	6309.57	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	199526.23	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	158.49	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	7943.28	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	316.23	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	19952.62	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	316227.77	nM	PMID[18598018]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	100.0	nM	PMID[20395150]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	200.0	nM	PMID[20395150]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	300.0	nM	PMID[20395150]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	15800.0	nM	PMID[20395150]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	4000.0	nM	PMID[20395150]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	6300.0	nM	PMID[20395150]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	7900.0	nM	PMID[20395150]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	19900.0	nM	PMID[20395150]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	100.0	nM	PMID[20684599]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	15850.0	nM	PMID[20684599]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	630960.0	nM	PMID[20684599]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	3980.0	nM	PMID[20684599]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	79430.0	nM	PMID[20684599]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	130.0	nM	PMID[20684599]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	6310.0	nM	PMID[20684599]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	199530.0	nM	PMID[20684599]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	160.0	nM	PMID[20684599]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	7940.0	nM	PMID[20684599]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	251190.0	nM	PMID[20684599]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	320.0	nM	PMID[20684599]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	19950.0	nM	PMID[20684599]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	316230.0	nM	PMID[20684599]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	100.0	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1000.0	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	199.53	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3162.28	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1584.89	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	50.12	nM	PMID[19734910]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	320.0	nM	PMID[22283430]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	130.0	nM	PMID[22283430]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	160.0	nM	PMID[22283430]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	100.0	nM	PMID[22283430]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	15850.0	nM	PMID[22283430]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	3980.0	nM	PMID[22283430]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	6310.0	nM	PMID[22283430]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	7940.0	nM	PMID[22283430]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	19950.0	nM	PMID[22283430]
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	2.81	%	PMID[23062825]
NPT27	Others	Unspecified		IC50	=	31.0	nM	PMID[23215348]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	51.0	%	PMID[430477]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	0.0	%	PMID[430477]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	76.0	%	PMID[430477]
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	2.1	mg.kg-1	PMID[430477]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	1.5	day	PMID[430477]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	15.0	%	PMID[430477]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	100.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	15850.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	630960.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	250.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	251190.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	3980.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	79430.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	160.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	7940.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	320.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	19950.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	316230.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	130.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	6310.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	LC50	=	199530.0	nM	PMID[24747749]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	75.0	%	PMID[412968]
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	2.1	mg.kg-1	PMID[412968]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	TGI	=	77.0	%	PMID[412968]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LD50	=	1.0	mg.kg-1	PMID[412968]
NPT713	Individual Protein	Bile salt export pump	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	2.79	%	DOI[10.6019/CHEMBL4296181]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	1.62	%	DOI[10.6019/CHEMBL4296181]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	-0.39	%	DOI[10.6019/CHEMBL4296181]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	Inhibition	=	-1.83	%	DOI[10.6019/CHEMBL4296181]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	Inhibition	=	-14.43	%	DOI[10.6019/CHEMBL4296181]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Inhibition	=	1.69	%	DOI[10.6019/CHEMBL4296181]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	=	-6.71	%	DOI[10.6019/CHEMBL4296181]

☑ 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 NPC489610 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	461
0.1-0.2	2029
0.2-0.3	7985
0.3-0.4	11645
0.4-0.5	14903
0.5-0.6	3597
0.6-0.7	1786
0.7-0.8	238
0.8-0.85	46
0.85-0.9	0
0.9-0.95	1
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID

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 NPC489610 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	233
0.1-0.2	600
0.2-0.3	904
0.3-0.4	1963
0.4-0.5	2848
0.5-0.6	1979
0.6-0.7	567
0.7-0.8	42
0.8-0.85	0
0.85-0.9	0
0.9-0.95	5
0.95-1	9

Similarity Score	Similarity Level	Drug ID	Developmental Stage

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