NPASS Compound

Structure

CID160506 OpenBabel06191715532D 42 46 0 0 1 0 0 0 0 0999 V2000 5.7382 0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 0.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 6.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4617 1.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 1.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 1.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -1.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 2.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 2.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 -1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -1.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 4.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 0.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 -0.4752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6503 0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6494 0.9523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4749 2.3802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3308 3.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4755 -0.4757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6218 5.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 -2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4766 5.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.4289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8253 -0.4761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4758 -1.4278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1862 4.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 5.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 6.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 -2.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 -3.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 2.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 21 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 32 1 0 0 0 0 8 34 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 33 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 36 1 0 0 0 0 20 27 1 0 0 0 0 20 31 1 0 0 0 0 22 21 1 6 0 0 0 22 28 1 0 0 0 0 23 28 1 0 0 0 0 23 34 1 6 0 0 0 24 32 1 0 0 0 0 24 33 1 1 0 0 0 25 33 1 1 0 0 0 25 35 1 0 0 0 0 26 32 1 0 0 0 0 26 42 1 1 0 0 0 27 37 2 0 0 0 0 27 42 1 0 0 0 0 28 36 1 1 0 0 0 29 31 1 0 0 0 0 29 38 2 0 0 0 0 29 39 1 0 0 0 0 30 40 2 0 0 0 0 30 41 1 0 0 0 0 33 7 1 1 0 0 0 34 35 1 1 0 0 0 35 9 1 1 0 0 0 36 30 1 1 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	584.41
Volume:	630.625
LogP:	6.688
LogD:	5.582
LogS:	-4.248
# Rotatable Bonds:	7
TPSA:	100.9
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	6

MedChem Properties

QED Drug-Likeness Score:	0.241
Synthetic Accessibility Score:	4.932
Fsp3:	0.861
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:	-5.439
MDCK Permeability:	2.1063922758912668e-05
Pgp-inhibitor:	0.0
Pgp-substrate:	0.0
Human Intestinal Absorption (HIA):	0.007
20% Bioavailability (F20%):	0.008
30% Bioavailability (F30%):	0.79

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004
Plasma Protein Binding (PPB):	88.0882797241211%
Volume Distribution (VD):	0.615
Pgp-substrate:	3.453687906265259%

ADMET: Metabolism

CYP1A2-inhibitor:	0.007
CYP1A2-substrate:	0.192
CYP2C19-inhibitor:	0.008
CYP2C19-substrate:	0.849
CYP2C9-inhibitor:	0.155
CYP2C9-substrate:	0.22
CYP2D6-inhibitor:	0.002
CYP2D6-substrate:	0.119
CYP3A4-inhibitor:	0.113
CYP3A4-substrate:	0.271

ADMET: Excretion

Clearance (CL):	1.42
Half-life (T1/2):	0.295

ADMET: Toxicity

hERG Blockers:	0.007
Human Hepatotoxicity (H-HT):	0.295
Drug-inuced Liver Injury (DILI):	0.006
AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.042
Maximum Recommended Daily Dose:	0.623
Skin Sensitization:	0.086
Carcinogencity:	0.008
Eye Corrosion:	0.86
Eye Irritation:	0.32
Respiratory Toxicity:	0.89

Download Data

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

Natural Product: NPC160506

Natural Product ID:	NPC160506
*Common Name:**	Bevirimat
IUPAC Name:	(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Synonyms:	Bevirimat; PA-457
Standard InCHIKey:	YJEJKUQEXFSVCJ-WRFMNRASSA-N
Standard InCHI:	InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1
SMILES:	O=C(CC(C(=O)O)(C)C)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL404519
PubChem CID:	457928
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

*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
NPO28686	Syzygium claviflorum	Species	Myrtaceae	Eukaryota	n.a.	leaf	n.a.	PMID[8176401]
NPO28686	Syzygium claviflorum	Species	Myrtaceae	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	78
IC50	45
Others	281

Activity Type	# Activity
Cell Line	37
Individual Protein	2
NON-MOLECULAR	5
Organism	257
Others	91
SINGLE PROTEIN	9
Tissue	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT759	Cell Line	H9	Homo sapiens	IC50	=	7000.0	nM	PMID[490630]
NPT759	Cell Line	H9	Homo sapiens	EC50	<	3500.0	nM	PMID[490630]
NPT609	Individual Protein	Human immunodeficiency virus type 1 protease	Human immunodeficiency virus 1	IC50	>	171000.0	nM	PMID[490630]
NPT759	Cell Line	H9	Homo sapiens	IC50	>	7000.0	nM	PMID[490631]
NPT759	Cell Line	H9	Homo sapiens	EC50	<	0.35	nM	PMID[490631]
NPT759	Cell Line	H9	Homo sapiens	EC50	<	0.35	nM	PMID[490632]
NPT759	Cell Line	H9	Homo sapiens	IC50	=	7000.0	nM	PMID[490633]
NPT25	Cell Line	MT4	Homo sapiens	EC50	=	430.0	nM	PMID[490634]
NPT25	Cell Line	MT4	Homo sapiens	IC50	>	5000.0	nM	PMID[490634]
NPT759	Cell Line	H9	Homo sapiens	EC50	=	7.0	nM	PMID[490634]
NPT759	Cell Line	H9	Homo sapiens	IC50	>	42800.0	nM	PMID[490634]
NPT25	Cell Line	MT4	Homo sapiens	EC50	=	96.0	nM	PMID[490634]
NPT460	Cell Line	MT2	Homo sapiens	IC50	>	42780.0	nM	PMID[490635]
NPT460	Cell Line	MT2	Homo sapiens	CC50	=	40000.0	nM	PMID[490639]
NPT759	Cell Line	H9	Homo sapiens	EC50	<	0.35	nM	PMID[490636]
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	60.0	%	PMID[490641]
NPT80	Cell Line	Raji	Homo sapiens	Activity	>	80.0	%	PMID[490641]
NPT460	Cell Line	MT2	Homo sapiens	IC50	=	42780.0	nM	PMID[490643]
NPT759	Cell Line	H9	Homo sapiens	EC50	=	0.35	nM	PMID[490644]
NPT25	Cell Line	MT4	Homo sapiens	IC50	>	5000.0	nM	PMID[490645]
NPT25	Cell Line	MT4	Homo sapiens	IC50	=	15200.0	nM	PMID[490647]
NPT25	Cell Line	MT4	Homo sapiens	TD50	=	10.0	uM	PMID[490652]
NPT25	Cell Line	MT4	Homo sapiens	CC50	=	14200.0	nM	PMID[490653]
NPT25	Cell Line	MT4	Homo sapiens	CC50	>	10000.0	nM	PMID[490655]
NPT1970	Cell Line	THP-1	Homo sapiens	IC50	=	54000.0	nM	PMID[490658]
NPT460	Cell Line	MT2	Homo sapiens	CC50	>	10000.0	nM	PMID[490659]
NPT25	Cell Line	MT4	Homo sapiens	CC50	>	17000.0	nM	PMID[490660]
NPT460	Cell Line	MT2	Homo sapiens	CC50	=	16800.0	nM	PMID[490661]
NPT460	Cell Line	MT2	Homo sapiens	CC50	=	17000.0	nM	PMID[490662]
NPT460	Cell Line	MT2	Homo sapiens	CC50	=	16.8	nM	PMID[490663]
NPT460	Cell Line	MT2	Homo sapiens	CC50	=	17000.0	nM	PMID[490667]
NPT25	Cell Line	MT4	Homo sapiens	CC50	=	15900.0	nM	PMID[490669]
NPT604	Individual Protein	Serum albumin	Homo sapiens	PPB	>	99.0	%	PMID[490674]
NPT460	Cell Line	MT2	Homo sapiens	CC50	=	16800.0	nM	PMID[490675]
NPT25	Cell Line	MT4	Homo sapiens	CC50	>	6840.0	nM	PMID[490676]
NPT25	Cell Line	MT4	Homo sapiens	CC50	>	2000.0	nM	PMID[490677]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC100	=	34.0	uM	PMID[490630]
NPT27	Others	Unspecified		TI	>	20000.0	n.a.	PMID[490631]
NPT27	Others	Unspecified		Ratio	>	20000.0	n.a.	PMID[490632]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	<	0.35	nM	PMID[490633]
NPT27	Others	Unspecified		TI	=	20000.0	n.a.	PMID[490633]
NPT27	Others	Unspecified		Ratio IC50/EC50	>	52.0	n.a.	PMID[490634]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	>	17100.0	nM	PMID[490634]
NPT2	Others	Unspecified		EC50	>	17100.0	nM	PMID[490634]
NPT27	Others	Unspecified		Ratio IC50/EC50	>	6250.0	n.a.	PMID[490634]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1.3	nM	PMID[490635]
NPT27	Others	Unspecified		Ratio IC50/EC50	=	30555.0	n.a.	PMID[490635]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	7000.0	nM	PMID[490636]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	EC50	<	0.35	nM	PMID[490637]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	151200.0	ng.hr.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	312100.0	ng.hr.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	982800.0	ng.hr.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	1795700.0	ng.hr.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	170200.0	ng.hr.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	362100.0	ng.hr.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	1014000.0	ng.hr.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	AUC	=	2221800.0	ng.hr.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	2.24	ug.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	6.06	ug.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	13.65	ug.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	30.05	ug.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	2.8	ug.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	7.3	ug.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	14.9	ug.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Cmax	=	31.1	ug.mL-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Tmax	=	1.75	hr	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Tmax	=	1.0	hr	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Tmax	=	2.0	hr	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Tmax	=	2.5	hr	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	T1/2	=	55.82	hr	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	T1/2	=	56.69	hr	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	T1/2	=	75.39	hr	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	T1/2	=	69.0	hr	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	CL/F	=	2.889	mL.min-1.kg-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	CL/F	=	2.756	mL.min-1.kg-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	CL/F	=	1.753	mL.min-1.kg-1	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	CL/F	=	2.428	mL.min-1.kg-1	PMID[490638]
NPT27	Others	Unspecified		Drug uptake	=	0.82	%ID	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	16.7	%	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	50.0	%	PMID[490638]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	33.3	%	PMID[490638]
NPT621	Tissue	Plasma	Homo sapiens	PPB	=	2.3	ug ml-1	PMID[490638]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	11.0	nM	PMID[490639]
NPT27	Others	Unspecified		TI	=	3636.0	n.a.	PMID[490639]
NPT605	Organism	Homo sapiens	Homo sapiens	Tlag	=	0.18	hr	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	104.0	n.a.	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	121.0	n.a.	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	-15.0	n.a.	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Inhibition	=	90.0	%	PMID[490640]
NPT621	Tissue	Plasma	Homo sapiens	Stability	=	95.0	day	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	-0.14	/ml	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	-0.47	/ml	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	-0.46	/ml	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	T1/2	=	55.0	hr	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	Tlag	=	0.2	hr	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	Tlag	=	0.15	hr	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	T1/2	=	63.9	hr	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	T1/2	=	55.1	hr	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	T1/2	=	62.1	hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.0031	/hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.0012	/hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.0016	/hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.14	/hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.028	/hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.0349	/hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.013	/hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.017	/hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.007	/hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.008	/hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.071	/hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.024	/hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	137.8	n.a.	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	126.0	n.a.	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	80.2	n.a.	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.00119	ug.mL-1	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.00035	ug.mL-1	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.00055	ug.mL-1	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	5.13	/ml	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	4.59	/ml	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	4.46	/ml	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	1340.0	ml/hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	1856.6	ml/hr	PMID[490640]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	320.7	ml/hr	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	Vdss	=	13.9	l	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	Vdss	=	12.0	l	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	Vdss	=	14.0	l	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	CLd	=	0.48	L/hr	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	CLd	=	0.45	L/hr	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	CL/F	=	0.17	L/hr	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	CL/F	=	0.16	L/hr	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	ka	=	3.8	L/hr	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	ka	=	3.4	L/hr	PMID[490640]
NPT605	Organism	Homo sapiens	Homo sapiens	ka	=	3.7	L/hr	PMID[490640]
NPT27	Others	Unspecified		Ratio IC50/EC50	>	20000.0	n.a.	PMID[490636]
NPT2	Others	Unspecified		Activity	=	6.1	%	PMID[490641]
NPT2	Others	Unspecified		Activity	=	36.1	%	PMID[490641]
NPT2	Others	Unspecified		Activity	=	74.2	%	PMID[490641]
NPT2	Others	Unspecified		Activity	=	96.5	%	PMID[490641]
NPT2	Others	Unspecified		IC50	=	396.0	molar ratio	PMID[490641]
NPT27	Others	Unspecified		TC50	>	30.0	uM	PMID[490642]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	130.0	nM	PMID[490642]
NPT2	Others	Unspecified		Selectivity Index	<	2.0	n.a.	PMID[490642]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1.3	nM	PMID[490643]
NPT27	Others	Unspecified		Ratio IC50/EC50	=	32907.0	n.a.	PMID[490643]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	7000.0	nM	PMID[490644]
NPT27	Others	Unspecified		TI	=	20.0	n.a.	PMID[490644]
NPT27	Others	Unspecified		TI	>	52.0	n.a.	PMID[490645]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	96.0	nM	PMID[490645]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	100.0	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	36.0	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	11.0	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	5.2	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	4.7	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	4.6	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	2.2	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	2.1	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.8	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.3	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.2	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.0	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.9	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	34.0	nM	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.7	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	52.2	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	151.4	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.6	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.4	n.a.	PMID[490646]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	82.0	nM	PMID[490647]
NPT27	Others	Unspecified		TI	=	185.4	n.a.	PMID[490647]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	10.0	nM	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.7	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.9	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.5	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.9	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	2.3	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	4.5	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	5.6	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	9.3	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	9.8	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	76.1	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	83.2	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	106.1	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	106.4	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	113.7	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	116.6	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	119.5	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	125.4	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.1	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	37.6	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	77.5	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	65.5	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	45.8	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	151.4	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	25.3	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	113.0	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	10.9	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	52.2	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.2	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	52.0	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	115.1	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	111.0	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	122.5	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	130.6	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	157.2	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	144.3	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	132.3	n.a.	PMID[490648]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	9.0	nM	PMID[490649]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	290.0	nM	PMID[490649]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	>	1000.0	nM	PMID[490649]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	32.0	n.a.	PMID[490649]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	>	111.0	n.a.	PMID[490649]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.5	nM	PMID[490650]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.05	nM	PMID[490650]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.005	nM	PMID[490650]
NPT2	Others	Unspecified		IC50	=	9200.0	nM	PMID[490651]
NPT2	Others	Unspecified		IC50	=	26290.0	nM	PMID[490651]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	<	10.0	nM	PMID[490651]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	76.0	nM	PMID[490652]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	>	4000.0	nM	PMID[490652]
NPT27	Others	Unspecified		Ratio CC50/IC50	=	171.0	n.a.	PMID[490653]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	87.0	nM	PMID[490653]
NPT605	Organism	Homo sapiens	Homo sapiens	T1/2	=	56.3	hr	PMID[490653]
NPT27	Others	Unspecified		Ratio IC50/EC50	=	20000.0	n.a.	PMID[490654]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.35	nM	PMID[490654]
NPT27	Others	Unspecified		pTI	=	-4.301	n.a.	PMID[490654]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.2999	nM	PMID[490654]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	>	6800.0	nM	PMID[490655]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	>	5000.0	nM	PMID[490655]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	76.0	nM	PMID[490655]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	EC50	>	0.35	nM	PMID[490656]
NPT2	Others	Unspecified		Ratio CC50/IC50	=	775.0	n.a.	PMID[490656]
NPT27	Others	Unspecified		CC50	=	31000.0	nM	PMID[490656]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	40.0	nM	PMID[490656]
NPT2	Others	Unspecified		IC50	=	396.0	molar ratio	PMID[490657]
NPT2	Others	Unspecified		Activity	=	96.5	%	PMID[490657]
NPT2	Others	Unspecified		Activity	=	74.2	%	PMID[490657]
NPT2	Others	Unspecified		Activity	=	36.1	%	PMID[490657]
NPT2	Others	Unspecified		Activity	=	6.1	%	PMID[490657]
NPT2	Others	Unspecified		Ratio IC50	=	7.5	n.a.	PMID[490658]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	7200.0	nM	PMID[490658]
NPT633	Organism	Leishmania donovani	Leishmania donovani	GI	=	59.0	%	PMID[490658]
NPT633	Organism	Leishmania donovani	Leishmania donovani	GI	=	69.1	%	PMID[490658]
NPT633	Organism	Leishmania donovani	Leishmania donovani	GI	=	100.4	%	PMID[490658]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Inhibition	>	50.0	%	PMID[490659]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	10.0	nM	PMID[490659]
NPT2	Others	Unspecified		Ratio CC50/IC50	>	1000.0	n.a.	PMID[490659]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	75.0	nM	PMID[490660]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	10.0	nM	PMID[490661]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	974.0	nM	PMID[490661]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	97.4	n.a.	PMID[490661]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	553.0	nM	PMID[490661]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	F	=	18.0	%	PMID[490661]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AUC	=	6.39	uM.hr	PMID[490661]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Cmax	=	2587.0	nM	PMID[490661]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Tmax	=	0.3	hr	PMID[490661]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CL	=	4.0	mL.min-1.kg-1	PMID[490661]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Vdss	=	0.1	L.kg-1	PMID[490661]
NPT27	Others	Unspecified		PPB	>	99.9	%	PMID[490661]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.35	nM	PMID[490661]
NPT2	Others	Unspecified		Ratio	=	1.6	n.a.	PMID[490661]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	>	10000.0	nM	PMID[490662]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1810.0	nM	PMID[490662]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	40.0	nM	PMID[490662]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	77.0	nM	PMID[490662]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	553.0	nM	PMID[490662]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	974.0	nM	PMID[490662]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	10.0	nM	PMID[490662]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	F	=	18.0	%	PMID[490662]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AUC	=	6.39	uM.hr	PMID[490662]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AUC	=	13.76	uM.hr	PMID[490662]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Cmax	=	2587.0	nM	PMID[490662]
NPT614	Tissue	Plasma	Rattus norvegicus	Cp	=	6.0	nM	PMID[490662]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CL	=	4.0	mL.min-1.kg-1	PMID[490662]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Vdss	=	0.1	L.kg-1	PMID[490662]
NPT2	Others	Unspecified		EC50	=	552.0	nM	PMID[490663]
NPT2	Others	Unspecified		EC50	=	1291.0	nM	PMID[490663]
NPT2	Others	Unspecified		EC50	=	10.0	nM	PMID[490663]
NPT2	Others	Unspecified		EC50	>	10000.0	nM	PMID[490663]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AUC	=	6.39	uM.hr	PMID[490663]
NPT2	Others	Unspecified		EC50	=	74.0	nM	PMID[490663]
NPT2	Others	Unspecified		EC50	=	7.0	nM	PMID[490663]
NPT2	Others	Unspecified		EC50	=	1810.0	nM	PMID[490663]
NPT2	Others	Unspecified		EC50	=	1114.0	nM	PMID[490663]
NPT2	Others	Unspecified		EC50	=	40.0	nM	PMID[490663]
NPT2	Others	Unspecified		EC50	=	77.0	nM	PMID[490663]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0.72	log10/ml	PMID[490663]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	65.0	nM	PMID[490664]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	7710.0	nM	PMID[490664]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	118.62	n.a.	PMID[490664]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	98.0	%	PMID[490664]
NPT27	Others	Unspecified		T1/2	=	0.9	hr	PMID[490664]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	CC50	>	4500.0	nM	PMID[490664]
NPT2	Others	Unspecified		IC50	>	10000.0	nM	PMID[490665]
NPT2	Others	Unspecified		IC50	>	4000.0	nM	PMID[490665]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio	=	52.0	n.a.	PMID[490665]
NPT2	Others	Unspecified		IC50	=	270.0	nM	PMID[490665]
NPT2	Others	Unspecified		IC50	=	383.0	nM	PMID[490665]
NPT2	Others	Unspecified		IC50	=	6508.0	nM	PMID[490665]
NPT2	Others	Unspecified		IC50	=	252.0	nM	PMID[490665]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	EC50	=	10.3	nM	PMID[490666]
NPT26022	SINGLE PROTEIN	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Ratio EC50	=	97.0	n.a.	PMID[490667]
NPT26022	SINGLE PROTEIN	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	EC50	=	970.0	nM	PMID[490667]
NPT26022	SINGLE PROTEIN	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	EC50	=	10.0	nM	PMID[490667]
NPT26022	SINGLE PROTEIN	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	IC50	=	552.0	nM	PMID[490667]
NPT2	Others	Unspecified		IC50	=	1900.0	nM	PMID[490667]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AUC	=	6390.0	uM.hr	PMID[490667]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AUC	=	13763.0	uM.hr	PMID[490667]
NPT27	Others	Unspecified		Cp	=	6.0	nM	PMID[490667]
NPT26022	SINGLE PROTEIN	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	EC50	=	1120.0	nM	PMID[490667]
NPT26022	SINGLE PROTEIN	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Ratio EC50	=	112.0	n.a.	PMID[490667]
NPT26022	SINGLE PROTEIN	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	EC50	=	10.4	nM	PMID[490667]
NPT26022	SINGLE PROTEIN	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	EC50	=	74.0	nM	PMID[490667]
NPT27	Others	Unspecified		T1/2	=	0.5	hr	PMID[490667]
NPT27	Others	Unspecified		T1/2	>	2.0	hr	PMID[490667]
NPT27	Others	Unspecified		T1/2	=	1.883	hr	PMID[490667]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	15.36	%	PMID[490668]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	26.0	nM	PMID[490669]
NPT27	Others	Unspecified		Ratio CC50/EC50	=	612.0	n.a.	PMID[490669]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	10.87	%	PMID[490670]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.13	%	PMID[490671]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	PMID[490672]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	PMID[490672]
NPT2	Others	Unspecified		EC50	=	9.0	nM	PMID[490673]
NPT2	Others	Unspecified		EC50	=	553.0	nM	PMID[490673]
NPT35	Others	n.a.		Solubility	<	1.0	ug.mL-1	PMID[490673]
NPT27	Others	Unspecified		PPB	>	99.0	%	PMID[490673]
NPT2	Others	Unspecified		EC50	=	974.0	nM	PMID[490673]
NPT2	Others	Unspecified		EC50	>=	1900.0	nM	PMID[490673]
NPT27	Others	Unspecified		AUC	=	6.39	uM.hr	PMID[490673]
NPT27	Others	Unspecified		Cmax	=	2587.0	nM	PMID[490673]
NPT27	Others	Unspecified		CL	=	4.0	mL.min-1.kg-1	PMID[490673]
NPT27	Others	Unspecified		PPB	=	86.1	%	PMID[490673]
NPT2	Others	Unspecified		EC50	=	74.0	nM	PMID[490673]
NPT2	Others	Unspecified		EC50	=	8.0	nM	PMID[490673]
NPT2	Others	Unspecified		EC50	=	111.0	nM	PMID[490673]
NPT2	Others	Unspecified		EC50	>	4000.0	nM	PMID[490673]
NPT2	Others	Unspecified		EC50	=	10.0	nM	PMID[490673]
NPT2	Others	Unspecified		EC50	=	77.0	nM	PMID[490673]
NPT2	Others	Unspecified		Ratio EC50	=	97.0	n.a.	PMID[490673]
NPT35	Others	n.a.		Solubility	<	1.0	ug.mL-1	PMID[490674]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	>	10000.0	nM	PMID[490675]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	10.0	nM	PMID[490675]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	552.0	nM	PMID[490675]
NPT27	Others	Unspecified		T1/2	>	2.0	hr	PMID[490675]
NPT27	Others	Unspecified		T1/2	=	0.4917	hr	PMID[490675]
NPT27	Others	Unspecified		F	=	54.0	%	PMID[490675]
NPT27	Others	Unspecified		AUC	=	6.4	uM.hr	PMID[490675]
NPT27	Others	Unspecified		AUC	=	0.0000138	uM.hr	PMID[490675]
NPT27	Others	Unspecified		Tmax	=	1.8	hr	PMID[490675]
NPT27	Others	Unspecified		Cmax	=	0.0026	nM	PMID[490675]
NPT27	Others	Unspecified		CL	=	5.7	mL.min-1.kg-1	PMID[490675]
NPT27	Others	Unspecified		Vdss	=	0.6	L.kg-1	PMID[490675]
NPT2	Others	Unspecified		IC50	>	21.0	nM	PMID[490676]
NPT2	Others	Unspecified		Selectivity ratio	>	326.0	n.a.	PMID[490676]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	64.57	nM	PMID[490677]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	65.0	nM	PMID[490677]

☑ 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 NPC160506 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	208
0.1-0.2	1686
0.2-0.3	6364
0.3-0.4	15406
0.4-0.5	6317
0.5-0.6	5114
0.6-0.7	4746
0.7-0.8	2577
0.8-0.85	216
0.85-0.9	41
0.9-0.95	20
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9647	High Similarity	NPC4309
0.9318	High Similarity	NPC471901
0.9302	High Similarity	NPC33768
0.9294	High Similarity	NPC98270
0.9213	High Similarity	NPC287118
0.9213	High Similarity	NPC473690
0.9213	High Similarity	NPC471902
0.9195	High Similarity	NPC474719
0.9186	High Similarity	NPC12774
0.9186	High Similarity	NPC2783
0.9176	High Similarity	NPC475509
0.9111	High Similarity	NPC303863
0.9101	High Similarity	NPC475416
0.908	High Similarity	NPC264005
0.908	High Similarity	NPC269360
0.907	High Similarity	NPC264317
0.907	High Similarity	NPC294438
0.9059	High Similarity	NPC471037
0.8977	High Similarity	NPC16377
0.8876	High Similarity	NPC57954
0.8876	High Similarity	NPC271974
0.8876	High Similarity	NPC220498
0.8876	High Similarity	NPC213832
0.8876	High Similarity	NPC247312
0.8837	High Similarity	NPC5280
0.8791	High Similarity	NPC224060
0.8791	High Similarity	NPC291373
0.8791	High Similarity	NPC244356
0.8791	High Similarity	NPC475061
0.8778	High Similarity	NPC169933
0.8778	High Similarity	NPC471896
0.8764	High Similarity	NPC471900
0.875	High Similarity	NPC168231
0.8736	High Similarity	NPC474482
0.8736	High Similarity	NPC475745
0.8706	High Similarity	NPC261616
0.8706	High Similarity	NPC304194
0.8696	High Similarity	NPC277399
0.8696	High Similarity	NPC159410
0.8667	High Similarity	NPC474889
0.8621	High Similarity	NPC472743
0.8621	High Similarity	NPC475726
0.8602	High Similarity	NPC184848
0.8602	High Similarity	NPC69548
0.8602	High Similarity	NPC98639
0.8602	High Similarity	NPC279974
0.8602	High Similarity	NPC205173
0.8588	High Similarity	NPC305835
0.8587	High Similarity	NPC294263
0.8571	High Similarity	NPC113989
0.8571	High Similarity	NPC175628
0.8571	High Similarity	NPC120840
0.8571	High Similarity	NPC148414
0.8571	High Similarity	NPC111585
0.8539	High Similarity	NPC472738
0.8523	High Similarity	NPC74595
0.8523	High Similarity	NPC264665
0.8511	High Similarity	NPC327788
0.8511	High Similarity	NPC200054
0.8511	High Similarity	NPC327179
0.8511	High Similarity	NPC29410
0.8488	Intermediate Similarity	NPC206735
0.8478	Intermediate Similarity	NPC60755
0.8478	Intermediate Similarity	NPC285184
0.8478	Intermediate Similarity	NPC470590
0.8478	Intermediate Similarity	NPC26888
0.8478	Intermediate Similarity	NPC77099
0.8462	Intermediate Similarity	NPC30522
0.8438	Intermediate Similarity	NPC293866
0.8427	Intermediate Similarity	NPC201655
0.8427	Intermediate Similarity	NPC292553
0.8421	Intermediate Similarity	NPC10864
0.8421	Intermediate Similarity	NPC253586
0.8409	Intermediate Similarity	NPC473742
0.8404	Intermediate Similarity	NPC210214
0.8387	Intermediate Similarity	NPC470376
0.8387	Intermediate Similarity	NPC170220
0.8387	Intermediate Similarity	NPC49776
0.8387	Intermediate Similarity	NPC470224
0.8387	Intermediate Similarity	NPC141497
0.8387	Intermediate Similarity	NPC86368
0.8387	Intermediate Similarity	NPC63118
0.8387	Intermediate Similarity	NPC470375
0.8387	Intermediate Similarity	NPC474436
0.8387	Intermediate Similarity	NPC107674
0.8372	Intermediate Similarity	NPC192744
0.837	Intermediate Similarity	NPC7260
0.837	Intermediate Similarity	NPC290614
0.837	Intermediate Similarity	NPC210037
0.837	Intermediate Similarity	NPC474728
0.837	Intermediate Similarity	NPC477872
0.837	Intermediate Similarity	NPC273621
0.837	Intermediate Similarity	NPC18872
0.837	Intermediate Similarity	NPC227467
0.837	Intermediate Similarity	NPC120968
0.8353	Intermediate Similarity	NPC68828
0.8353	Intermediate Similarity	NPC238227
0.8352	Intermediate Similarity	NPC255176
0.8352	Intermediate Similarity	NPC146937
0.8352	Intermediate Similarity	NPC472739
0.8333	Intermediate Similarity	NPC89099
0.8333	Intermediate Similarity	NPC472028
0.8333	Intermediate Similarity	NPC28864
0.8333	Intermediate Similarity	NPC20479
0.8333	Intermediate Similarity	NPC164349
0.8333	Intermediate Similarity	NPC162459
0.8333	Intermediate Similarity	NPC477813
0.8333	Intermediate Similarity	NPC471038
0.8333	Intermediate Similarity	NPC38471
0.8333	Intermediate Similarity	NPC119036
0.8333	Intermediate Similarity	NPC98837
0.8333	Intermediate Similarity	NPC471042
0.8333	Intermediate Similarity	NPC98236
0.8333	Intermediate Similarity	NPC38296
0.8333	Intermediate Similarity	NPC187545
0.8333	Intermediate Similarity	NPC472505
0.8333	Intermediate Similarity	NPC269396
0.8316	Intermediate Similarity	NPC104568
0.8315	Intermediate Similarity	NPC474233
0.8298	Intermediate Similarity	NPC296164
0.8298	Intermediate Similarity	NPC74751
0.8298	Intermediate Similarity	NPC184006
0.8298	Intermediate Similarity	NPC78580
0.8298	Intermediate Similarity	NPC47853
0.8298	Intermediate Similarity	NPC23621
0.8295	Intermediate Similarity	NPC289486
0.8295	Intermediate Similarity	NPC61107
0.828	Intermediate Similarity	NPC86266
0.828	Intermediate Similarity	NPC297265
0.828	Intermediate Similarity	NPC187722
0.828	Intermediate Similarity	NPC110657
0.828	Intermediate Similarity	NPC250753
0.828	Intermediate Similarity	NPC23434
0.828	Intermediate Similarity	NPC212301
0.828	Intermediate Similarity	NPC105189
0.8261	Intermediate Similarity	NPC474704
0.8261	Intermediate Similarity	NPC64872
0.8261	Intermediate Similarity	NPC290972
0.8261	Intermediate Similarity	NPC25906
0.8261	Intermediate Similarity	NPC475921
0.8256	Intermediate Similarity	NPC63020
0.8247	Intermediate Similarity	NPC108371
0.8247	Intermediate Similarity	NPC94906
0.8242	Intermediate Similarity	NPC134197
0.8242	Intermediate Similarity	NPC474684
0.8242	Intermediate Similarity	NPC4643
0.8242	Intermediate Similarity	NPC142361
0.8242	Intermediate Similarity	NPC46912
0.8242	Intermediate Similarity	NPC162107
0.8242	Intermediate Similarity	NPC57469
0.8235	Intermediate Similarity	NPC246445
0.8218	Intermediate Similarity	NPC88744
0.8211	Intermediate Similarity	NPC195715
0.8211	Intermediate Similarity	NPC470229
0.8211	Intermediate Similarity	NPC23241
0.8211	Intermediate Similarity	NPC473648
0.8211	Intermediate Similarity	NPC474727
0.8202	Intermediate Similarity	NPC245866
0.82	Intermediate Similarity	NPC278628
0.82	Intermediate Similarity	NPC231530
0.8191	Intermediate Similarity	NPC202728
0.8191	Intermediate Similarity	NPC118519
0.8191	Intermediate Similarity	NPC158059
0.8191	Intermediate Similarity	NPC229281
0.8182	Intermediate Similarity	NPC232625
0.8182	Intermediate Similarity	NPC470310
0.8182	Intermediate Similarity	NPC209318
0.8182	Intermediate Similarity	NPC223330
0.8172	Intermediate Similarity	NPC291028
0.8172	Intermediate Similarity	NPC193750
0.8172	Intermediate Similarity	NPC130278
0.8172	Intermediate Similarity	NPC44240
0.8163	Intermediate Similarity	NPC75941
0.8163	Intermediate Similarity	NPC252614
0.8163	Intermediate Similarity	NPC233012
0.8163	Intermediate Similarity	NPC46848
0.8163	Intermediate Similarity	NPC54909
0.8163	Intermediate Similarity	NPC121218
0.8163	Intermediate Similarity	NPC473514
0.8163	Intermediate Similarity	NPC253886
0.8161	Intermediate Similarity	NPC47808
0.8161	Intermediate Similarity	NPC201459
0.8152	Intermediate Similarity	NPC40552
0.8152	Intermediate Similarity	NPC246708
0.8152	Intermediate Similarity	NPC182797
0.8152	Intermediate Similarity	NPC52169
0.8152	Intermediate Similarity	NPC242864
0.8144	Intermediate Similarity	NPC16911
0.8144	Intermediate Similarity	NPC260149
0.8144	Intermediate Similarity	NPC58942
0.8144	Intermediate Similarity	NPC471966
0.8144	Intermediate Similarity	NPC78427
0.814	Intermediate Similarity	NPC143133
0.814	Intermediate Similarity	NPC66105
0.814	Intermediate Similarity	NPC298168
0.814	Intermediate Similarity	NPC317913
0.814	Intermediate Similarity	NPC207010
0.8137	Intermediate Similarity	NPC240125
0.8137	Intermediate Similarity	NPC51947
0.8137	Intermediate Similarity	NPC91583

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 NPC160506 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	188
0.1-0.2	2041
0.2-0.3	4071
0.3-0.4	1934
0.4-0.5	470
0.5-0.6	183
0.6-0.7	181
0.7-0.8	74
0.8-0.85	5
0.85-0.9	1
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8034	Phase 2
1.0	High Similarity	NPD8035	Phase 2
0.907	High Similarity	NPD7520	Clinical (unspecified phase)
0.8617	High Similarity	NPD7902	Approved
0.8587	High Similarity	NPD6399	Phase 3
0.8298	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.8298	Intermediate Similarity	NPD7748	Approved
0.8298	Intermediate Similarity	NPD7900	Approved
0.814	Intermediate Similarity	NPD6116	Phase 1
0.8023	Intermediate Similarity	NPD6117	Approved
0.7895	Intermediate Similarity	NPD7515	Phase 2
0.7841	Intermediate Similarity	NPD6115	Approved
0.7841	Intermediate Similarity	NPD6697	Approved
0.7841	Intermediate Similarity	NPD6118	Approved
0.7841	Intermediate Similarity	NPD6114	Approved
0.7791	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.7788	Intermediate Similarity	NPD6372	Approved
0.7788	Intermediate Similarity	NPD6373	Approved
0.767	Intermediate Similarity	NPD7128	Approved
0.767	Intermediate Similarity	NPD6675	Approved
0.767	Intermediate Similarity	NPD6402	Approved
0.767	Intermediate Similarity	NPD5739	Approved
0.7642	Intermediate Similarity	NPD6650	Approved
0.7642	Intermediate Similarity	NPD6649	Approved
0.76	Intermediate Similarity	NPD7638	Approved
0.7579	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7553	Intermediate Similarity	NPD3618	Phase 1
0.7527	Intermediate Similarity	NPD4786	Approved
0.7525	Intermediate Similarity	NPD7640	Approved
0.7525	Intermediate Similarity	NPD7639	Approved
0.7524	Intermediate Similarity	NPD6899	Approved
0.7524	Intermediate Similarity	NPD6881	Approved
0.7524	Intermediate Similarity	NPD7320	Approved
0.75	Intermediate Similarity	NPD5328	Approved
0.7477	Intermediate Similarity	NPD8130	Phase 1
0.7473	Intermediate Similarity	NPD7525	Registered
0.7429	Intermediate Similarity	NPD5697	Approved
0.7429	Intermediate Similarity	NPD5701	Approved
0.7419	Intermediate Similarity	NPD4788	Approved
0.7407	Intermediate Similarity	NPD8297	Approved
0.74	Intermediate Similarity	NPD4697	Phase 3
0.7396	Intermediate Similarity	NPD5737	Approved
0.7396	Intermediate Similarity	NPD6672	Approved
0.7383	Intermediate Similarity	NPD7290	Approved
0.7383	Intermediate Similarity	NPD6883	Approved
0.7383	Intermediate Similarity	NPD7102	Approved
0.7368	Intermediate Similarity	NPD6684	Approved
0.7368	Intermediate Similarity	NPD7146	Approved
0.7368	Intermediate Similarity	NPD5330	Approved
0.7368	Intermediate Similarity	NPD7334	Approved
0.7368	Intermediate Similarity	NPD7521	Approved
0.7368	Intermediate Similarity	NPD6409	Approved
0.7358	Intermediate Similarity	NPD6011	Approved
0.7356	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD6079	Approved
0.7339	Intermediate Similarity	NPD8133	Approved
0.7327	Intermediate Similarity	NPD6084	Phase 2
0.7327	Intermediate Similarity	NPD6083	Phase 2
0.7315	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD6847	Approved
0.7315	Intermediate Similarity	NPD6617	Approved
0.7315	Intermediate Similarity	NPD6869	Approved
0.7312	Intermediate Similarity	NPD3667	Approved
0.73	Intermediate Similarity	NPD6356	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD6014	Approved
0.729	Intermediate Similarity	NPD6013	Approved
0.729	Intermediate Similarity	NPD6012	Approved
0.7273	Intermediate Similarity	NPD4202	Approved
0.7255	Intermediate Similarity	NPD5696	Approved
0.7248	Intermediate Similarity	NPD6882	Approved
0.7216	Intermediate Similarity	NPD6903	Approved
0.717	Intermediate Similarity	NPD6008	Approved
0.7159	Intermediate Similarity	NPD6081	Approved
0.7159	Intermediate Similarity	NPD5777	Approved
0.7157	Intermediate Similarity	NPD4755	Approved
0.7143	Intermediate Similarity	NPD7115	Discovery
0.713	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7129	Intermediate Similarity	NPD5695	Phase 3
0.7126	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD3702	Approved
0.7059	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD5222	Approved
0.7059	Intermediate Similarity	NPD5221	Approved
0.7048	Intermediate Similarity	NPD7632	Discontinued
0.7019	Intermediate Similarity	NPD5286	Approved
0.7019	Intermediate Similarity	NPD4700	Approved
0.7019	Intermediate Similarity	NPD4696	Approved
0.7019	Intermediate Similarity	NPD5285	Approved
0.7011	Intermediate Similarity	NPD5360	Phase 3
0.7011	Intermediate Similarity	NPD5361	Clinical (unspecified phase)
0.701	Intermediate Similarity	NPD6098	Approved
0.7	Intermediate Similarity	NPD5281	Approved
0.7	Intermediate Similarity	NPD5284	Approved
0.699	Remote Similarity	NPD5173	Approved
0.6989	Remote Similarity	NPD7645	Phase 2
0.6979	Remote Similarity	NPD3666	Approved
0.6979	Remote Similarity	NPD3668	Phase 3
0.6979	Remote Similarity	NPD3133	Approved
0.6979	Remote Similarity	NPD3665	Phase 1
0.6977	Remote Similarity	NPD4224	Phase 2
0.697	Remote Similarity	NPD6673	Approved
0.697	Remote Similarity	NPD6080	Approved
0.697	Remote Similarity	NPD6904	Approved
0.6952	Remote Similarity	NPD5223	Approved
0.693	Remote Similarity	NPD6335	Approved
0.6923	Remote Similarity	NPD3703	Phase 2
0.6903	Remote Similarity	NPD6274	Approved
0.6903	Remote Similarity	NPD6868	Approved
0.6887	Remote Similarity	NPD5211	Phase 2
0.6887	Remote Similarity	NPD5225	Approved
0.6887	Remote Similarity	NPD5226	Approved
0.6887	Remote Similarity	NPD5224	Approved
0.6887	Remote Similarity	NPD4633	Approved
0.6875	Remote Similarity	NPD4632	Approved
0.687	Remote Similarity	NPD7101	Approved
0.687	Remote Similarity	NPD7100	Approved
0.6863	Remote Similarity	NPD6001	Approved
0.6854	Remote Similarity	NPD4245	Approved
0.6854	Remote Similarity	NPD4244	Approved
0.6854	Remote Similarity	NPD4789	Approved
0.6842	Remote Similarity	NPD6317	Approved
0.6842	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD7736	Approved
0.6822	Remote Similarity	NPD4754	Approved
0.6822	Remote Similarity	NPD5174	Approved
0.6822	Remote Similarity	NPD5175	Approved
0.6807	Remote Similarity	NPD7507	Approved
0.68	Remote Similarity	NPD4753	Phase 2
0.6789	Remote Similarity	NPD6412	Phase 2
0.6783	Remote Similarity	NPD6314	Approved
0.6783	Remote Similarity	NPD6313	Approved
0.678	Remote Similarity	NPD8328	Phase 3
0.6771	Remote Similarity	NPD4223	Phase 3
0.6771	Remote Similarity	NPD4221	Approved
0.6768	Remote Similarity	NPD3573	Approved
0.6759	Remote Similarity	NPD5141	Approved
0.6757	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD6908	Approved
0.6752	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD6909	Approved
0.6742	Remote Similarity	NPD3698	Phase 2
0.6739	Remote Similarity	NPD6942	Approved
0.6739	Remote Similarity	NPD7339	Approved
0.6735	Remote Similarity	NPD5329	Approved
0.6727	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.67	Remote Similarity	NPD5208	Approved
0.6697	Remote Similarity	NPD4767	Approved
0.6697	Remote Similarity	NPD4768	Approved
0.6696	Remote Similarity	NPD6009	Approved
0.6667	Remote Similarity	NPD6319	Approved
0.6667	Remote Similarity	NPD5279	Phase 3
0.6667	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6411	Approved
0.6667	Remote Similarity	NPD5693	Phase 1
0.6667	Remote Similarity	NPD6050	Approved
0.6639	Remote Similarity	NPD7319	Approved
0.6639	Remote Similarity	NPD7604	Phase 2
0.6635	Remote Similarity	NPD4629	Approved
0.6635	Remote Similarity	NPD5210	Approved
0.6634	Remote Similarity	NPD6051	Approved
0.6634	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD4197	Approved
0.6612	Remote Similarity	NPD8293	Discontinued
0.661	Remote Similarity	NPD5983	Phase 2
0.6604	Remote Similarity	NPD4225	Approved
0.6598	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD4758	Discontinued
0.6587	Remote Similarity	NPD7961	Discontinued
0.6583	Remote Similarity	NPD7492	Approved
0.6577	Remote Similarity	NPD5128	Approved
0.6577	Remote Similarity	NPD4730	Approved
0.6577	Remote Similarity	NPD4729	Approved
0.6569	Remote Similarity	NPD5207	Approved
0.6569	Remote Similarity	NPD5692	Phase 3
0.6556	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD8418	Phase 2
0.6529	Remote Similarity	NPD6616	Approved
0.6529	Remote Similarity	NPD6336	Discontinued
0.6526	Remote Similarity	NPD3671	Phase 1
0.6526	Remote Similarity	NPD3617	Approved
0.6526	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD5364	Discontinued
0.6525	Remote Similarity	NPD8377	Approved
0.6525	Remote Similarity	NPD6059	Approved
0.6525	Remote Similarity	NPD6054	Approved
0.6525	Remote Similarity	NPD8294	Approved
0.6518	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD5694	Approved
0.6505	Remote Similarity	NPD7637	Suspended
0.65	Remote Similarity	NPD4689	Approved
0.65	Remote Similarity	NPD5205	Approved
0.65	Remote Similarity	NPD4688	Approved
0.65	Remote Similarity	NPD4138	Approved
0.65	Remote Similarity	NPD4693	Phase 3
0.65	Remote Similarity	NPD4690	Approved
0.6496	Remote Similarity	NPD7328	Approved
0.6496	Remote Similarity	NPD7327	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