NPASS Compound

Structure

NPC478794 OpenBabel06302215232D 32 34 0 0 0 0 0 0 0 0999 V2000 0.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 2.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 4.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 3.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 2.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7372 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7372 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 -0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7372 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6032 -0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6032 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7372 -2.4122 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 0.5878 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 2 1 0 0 0 0 2 32 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 18 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 21 22 2 3 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 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 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	282.22
Volume:	315.13
LogP:	5.624
LogD:	3.777
LogS:	-5.235
# Rotatable Bonds:	10
TPSA:	46.53
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	3

MedChem Properties

QED Drug-Likeness Score:	0.374
Synthetic Accessibility Score:	3.613
Fsp3:	0.824
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.641
MDCK Permeability:	2.9221726435935125e-05
Pgp-inhibitor:	0.0
Pgp-substrate:	0.016
Human Intestinal Absorption (HIA):	0.009
20% Bioavailability (F20%):	0.98
30% Bioavailability (F30%):	0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.59
Plasma Protein Binding (PPB):	97.09708404541016%
Volume Distribution (VD):	1.323
Pgp-substrate:	2.580488443374634%

ADMET: Metabolism

CYP1A2-inhibitor:	0.883
CYP1A2-substrate:	0.421
CYP2C19-inhibitor:	0.562
CYP2C19-substrate:	0.421
CYP2C9-inhibitor:	0.474
CYP2C9-substrate:	0.964
CYP2D6-inhibitor:	0.028
CYP2D6-substrate:	0.114
CYP3A4-inhibitor:	0.768
CYP3A4-substrate:	0.07

ADMET: Excretion

Clearance (CL):	3.331
Half-life (T1/2):	0.164

ADMET: Toxicity

hERG Blockers:	0.021
Human Hepatotoxicity (H-HT):	0.117
Drug-inuced Liver Injury (DILI):	0.452
AMES Toxicity:	0.032
Rat Oral Acute Toxicity:	0.148
Maximum Recommended Daily Dose:	0.01
Skin Sensitization:	0.857
Carcinogencity:	0.067
Eye Corrosion:	0.5
Eye Irritation:	0.75
Respiratory Toxicity:	0.222

Download Data

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

Natural Product: NPC478794

Natural Product ID:	NPC478794
*Common Name:**	CZFFBEXEKNGXKS-UHFFFAOYSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	CZFFBEXEKNGXKS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
SMILES:	Cc1nnc(C(=O)NC(C)(C)c2nc(c(c(=O)n2C)O)C(=NCc2ccc(cc2)F)O)o1
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	54671008
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000002] Organoheterocyclic compounds [CHEMONTID:0001346] Diazines [CHEMONTID:0000075] Pyrimidines and pyrimidine derivatives [CHEMONTID:0001319] Pyrimidinecarboxylic acids and derivatives

*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
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	root	n.a.	PMID[11374966]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16038550]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17583950]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18855446]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20455578]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21775156]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23286284]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24108414]
NPO41042	Stachybotrys chartarum MXH-X73	Strain	Stachybotryaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24308675]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27569393]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29185738]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30351923]
NPO4554	Isatis tinctoria	Species	Brassicaceae	Eukaryota	Roots	n.a.	n.a.	PMID[32004936]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	root	n.a.	PMID[3655791]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	roots	n.a.	n.a.	PMID[9834151]
NPO4554	Isatis tinctoria	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4554	Isatis tinctoria	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4554	Isatis tinctoria	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4554	Isatis tinctoria	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	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	65
IC50	95
Ki	1
LD50	1
Others	306

Activity Type	# Activity
Cell Line	24
Individual Protein	81
Organism	297
Others	60
Protein Complex	1
Protein Family	1
SINGLE PROTEIN	3
Tissue	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	9.0	nM	PMID[18417342]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	7.0	nM	PMID[18417342]
NPT25	Cell Line	MT4	Homo sapiens	CC50	>	18000.0	nM	PMID[18417342]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	15.0	nM	PMID[18763751]
NPT59	Individual Protein	DNA polymerase beta	Homo sapiens	IC50	>	50000.0	nM	PMID[18763751]
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	IC50	>	50000.0	nM	PMID[18763751]
NPT212	Individual Protein	Cytochrome P450 2C9	Homo sapiens	IC50	>	50000.0	nM	PMID[18763751]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	IC50	>	50000.0	nM	PMID[18763751]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	>	50000.0	nM	PMID[18763751]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	9.0	nM	PMID[19053754]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	900.0	nM	PMID[19053754]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	7.0	nM	PMID[19053754]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Ratio IC50	=	128.6	n.a.	PMID[19053754]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	80.0	nM	PMID[19447621]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	67.0	nM	PMID[19447621]
NPT25	Cell Line	MT4	Homo sapiens	CC50	=	142730.0	nM	PMID[19447621]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	15.0	nM	PMID[19616948]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	9.0	nM	PMID[20630765]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	7.0	nM	PMID[20630765]
NPT25	Cell Line	MT4	Homo sapiens	EC50	>	18000.0	nM	PMID[20630765]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	16.0	nM	PMID[18160521]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	3.3	nM	PMID[18160521]
NPT25	Cell Line	MT4	Homo sapiens	CC50	=	58200.0	nM	PMID[19104010]
NPT460	Cell Line	MT2	Homo sapiens	CC50	>	100000.0	nM	PMID[19104010]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	34.0	nM	PMID[19104010]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	9.0	nM	PMID[21227550]
NPT25	Cell Line	MT4	Homo sapiens	CC50	>	18000.0	nM	PMID[21227550]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	9.0	nM	PMID[18541726]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	6.8	nM	PMID[18541726]
NPT25	Cell Line	MT4	Homo sapiens	CC50	>	18000.0	nM	PMID[18541726]
NPT927	Cell Line	PBMC	Homo sapiens	Ratio	=	0.07	n.a.	PMID[20937791]
NPT927	Cell Line	PBMC	Homo sapiens	Ratio	=	0.08	n.a.	PMID[20937791]
NPT927	Cell Line	PBMC	Homo sapiens	Ratio	=	0.18	n.a.	PMID[20937791]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	67.0	nM	PMID[21493066]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	>	4500.0	nM	PMID[21493066]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	74.0	nM	PMID[21493066]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	5.0	nM	PMID[21767953]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	900.0	nM	PMID[22154762]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	100000.0	nM	PMID[22858300]
NPT25	Cell Line	MT4	Homo sapiens	CC50	>	8000.0	nM	PMID[24900718]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Ratio IC50	=	128.0	n.a.	PMID[24900718]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	900.0	nM	PMID[24900718]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	7.0	nM	PMID[24900718]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	10.0	nM	PMID[24900718]
NPT165	Cell Line	HeLa	Homo sapiens	CC50	>	250000.0	nM	PMID[24124919]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	7.0	nM	PMID[24124919]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	120.0	nM	PMID[24291042]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	=	100.0	%	PMID[24291042]
NPT307	Cell Line	HOS	Homo sapiens	CC50	>	100000.0	nM	PMID[24471816]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	87.0	nM	PMID[24684270]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	12800.0	nM	PMID[24684270]
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	>	100000.0	nM	PMID[24684270]
NPT165	Cell Line	HeLa	Homo sapiens	CC50	>	50000.0	nM	PMID[24684270]
NPT25	Cell Line	MT4	Homo sapiens	CC50	>	8000.0	nM	PMID[24793360]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	10.0	nM	PMID[24793360]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	1800.0	nM	PMID[25618597]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	7.0	nM	PMID[25629256]
NPT165	Cell Line	HeLa	Homo sapiens	CC50	>	250000.0	nM	PMID[25629256]
NPT2856	Individual Protein	Sodium channel protein type V alpha subunit	Homo sapiens	IC50	=	316227.77	nM	PMID[25087753]
NPT2856	Individual Protein	Sodium channel protein type V alpha subunit	Homo sapiens	IC50	=	1584893.19	nM	PMID[25087753]
NPT5891	Individual Protein	Voltage-gated potassium channel subunit Kv4.3	Homo sapiens	IC50	=	5011872.34	nM	PMID[25087753]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	12800.0	nM	PMID[25961960]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	87.0	nM	PMID[25961960]
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	>	100000.0	nM	PMID[25961960]
NPT165	Cell Line	HeLa	Homo sapiens	CC50	>	50000.0	nM	PMID[25961960]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	2.4	nM	PMID[26048795]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	53.0	nM	PMID[26048795]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Ratio IC50	=	22.0	n.a.	PMID[26048795]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	13.0	nM	PMID[26451771]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	=	94.7	%	PMID[26487913]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	7.0	nM	PMID[26487913]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	50.0	nM	PMID[26487913]
NPT15	Cell Line	Jurkat	Homo sapiens	CC50	>	120000.0	nM	PMID[26487913]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Activity	=	0.67	%	PMID[27317645]
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	>	10000.0	nM	PMID[29031062]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	650.0	nM	PMID[29031062]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	200.0	nM	PMID[29940462]
NPT25	Cell Line	MT4	Homo sapiens	CC50	>	56250.0	nM	PMID[29940462]
NPT25	Cell Line	MT4	Homo sapiens	CC50	>	55800.0	nM	PMID[28951095]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	=	90.6	%	PMID[28951095]
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	>	10000.0	nM	PMID[30031976]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	650.0	nM	PMID[30031976]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	1100.0	nM	PMID[31285097]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	58.0	nM	PMID[31442684]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	>	100000.0	nM	PMID[31442684]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	=	100.0	%	PMID[31442684]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	2.0	nM	PMID[31324562]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	71.0	nM	PMID[31324562]
NPT25	Cell Line	MT4	Homo sapiens	CC50	=	6510.0	nM	PMID[31324562]
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	>	10000.0	nM	PMID[30739822]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	650.0	nM	PMID[30739822]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	650.0	nM	PMID[27283261]
NPT315	Cell Line	CEM-SS	Homo sapiens	CC50	>	10000.0	nM	PMID[27283261]
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	>	10000.0	nM	PMID[27283261]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	27.0	nM	PMID[32435383]
NPT1970	Cell Line	THP-1	Homo sapiens	EC50	>	50118.72	nM	PMID[32663005]
NPT2	Others	Unspecified		IC50	=	27.0	nM	PMID[18207398]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	6.0	nM	PMID[18207398]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	EC50	=	16.0	nM	PMID[18207398]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	13.0	nM	PMID[18417342]
NPT2	Others	Unspecified		Ratio CC50/EC50	>	1387.0	n.a.	PMID[18417342]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC95	=	19.0	nM	PMID[18763751]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC95	=	31.0	nM	PMID[18763751]
NPT2	Others	Unspecified		IC50	>	50000.0	nM	PMID[18763751]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	>	50000.0	nM	PMID[18763751]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	1.0	n.a.	PMID[18763751]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	3.0	n.a.	PMID[18763751]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	1.0	%	PMID[18763751]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	10.0	%	PMID[18763751]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	8.0	%	PMID[18763751]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	6.0	%	PMID[18763751]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	4.0	nM	PMID[19285389]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	5.0	n.a.	PMID[19285389]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	20.0	nM	PMID[19285389]
NPT2	Others	Unspecified		IC50	=	40.0	nM	PMID[19285389]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	6.4	nM	PMID[19447621]
NPT27	Others	Unspecified		Ratio CC50/EC50	=	22302.0	n.a.	PMID[19447621]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC95	=	19.0	nM	PMID[19616948]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC95	=	31.0	nM	PMID[19616948]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	100.0	/ml	PMID[19995925]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	50.0	/ml	PMID[19995925]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	13.0	nM	PMID[20630765]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	1.0	n.a.	PMID[20674351]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	3.0	n.a.	PMID[20674351]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	10.0	n.a.	PMID[20674351]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	8.0	n.a.	PMID[20674351]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	6.0	n.a.	PMID[20674351]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.4	n.a.	PMID[19917747]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.06	n.a.	PMID[19917747]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	116.0	n.a.	PMID[19917747]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	96.0	n.a.	PMID[19917747]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	94.0	n.a.	PMID[19917747]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	48.0	n.a.	PMID[19917747]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	200.0	n.a.	PMID[19917747]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.15	n.a.	PMID[19917747]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1.8	nM	PMID[18160521]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	2.0	nM	PMID[18160521]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	EC50	=	2.0	nM	PMID[18160521]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	6.0	nM	PMID[18378713]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	10.0	nM	PMID[18378713]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	25.0	nM	PMID[18378713]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	68.0	nM	PMID[18378713]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	5.0	nM	PMID[18378713]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	7.0	nM	PMID[18378713]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	15.0	nM	PMID[18378713]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	9.0	nM	PMID[18378713]
NPT2	Others	Unspecified		Ratio	=	7275.0	n.a.	PMID[19104010]
NPT2	Others	Unspecified		Ratio	=	33333.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	1.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	0.8	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	1.7	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	1.8	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	1.9	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	3.9	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	7.5	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	38.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	59.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	26.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.7	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.99	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	1653.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	166.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	1034.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	28.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	12.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	61.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	33.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	4.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	152.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	3.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	6.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	7.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	2.0	n.a.	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	3.0	nM	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	8.0	nM	PMID[19104010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	18.0	nM	PMID[19104010]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	143.4	nM	PMID[19223645]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	105.5	nM	PMID[19223645]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	135.0	nM	PMID[19223645]
NPT605	Organism	Homo sapiens	Homo sapiens	FC	=	0.5	n.a.	PMID[19223645]
NPT605	Organism	Homo sapiens	Homo sapiens	FC	=	4.1	n.a.	PMID[19223645]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	1.26	nM	PMID[19223645]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	1.28	nM	PMID[19223645]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	0.726	n.a.	PMID[19651917]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	0.429	n.a.	PMID[19651917]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	0.94	n.a.	PMID[19651917]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	1.33	n.a.	PMID[19651917]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	0.815	n.a.	PMID[19651917]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	1.371	n.a.	PMID[19651917]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	0.724	n.a.	PMID[19651917]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	0.596	n.a.	PMID[19651917]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	0.994	n.a.	PMID[19651917]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	0.955	n.a.	PMID[19651917]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	1.879	n.a.	PMID[19651917]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	2.812	n.a.	PMID[19651917]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	13.0	nM	PMID[21227550]
NPT2	Others	Unspecified		Ratio CC50/EC50	>	1387.0	n.a.	PMID[21227550]
NPT27	Others	Unspecified		Ratio	=	3.78	n.a.	PMID[20308369]
NPT27	Others	Unspecified		Ratio	=	1.62	n.a.	PMID[20308369]
NPT27	Others	Unspecified		Ratio	=	1.42	n.a.	PMID[20308369]
NPT27	Others	Unspecified		Ratio	=	7.08	n.a.	PMID[20823282]
NPT27	Others	Unspecified		Ratio	=	7.81	n.a.	PMID[20823282]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1.4	nM	PMID[18541726]
NPT2	Others	Unspecified		Ratio CC50/EC50	>	12857.0	n.a.	PMID[18541726]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	Ratio EC50	=	20.4	n.a.	PMID[18541726]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	Ratio EC50	=	11.3	n.a.	PMID[18541726]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	Ratio EC50	=	412.5	n.a.	PMID[18541726]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	Ratio EC50	=	14.4	n.a.	PMID[18541726]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	6.1	nM	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	3.8	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.8	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.4	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.9	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.2	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.8	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.6	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.1	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	2.4	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.0	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.7	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.5	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.7	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	2.0	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	1.3	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.5	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.2	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	0.3	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	91.6	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	88.2	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	13.1	n.a.	PMID[20479206]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	768.0	n.a.	PMID[20479206]
NPT605	Organism	Homo sapiens	Homo sapiens	Ratio	=	1.08	n.a.	PMID[20921313]
NPT605	Organism	Homo sapiens	Homo sapiens	Ratio	=	0.33	n.a.	PMID[20921313]
NPT1308	Tissue	Blood	Homo sapiens	Ratio	=	1.75	n.a.	PMID[20921313]
NPT605	Organism	Homo sapiens	Homo sapiens	Ratio	=	1.53	n.a.	PMID[20921313]
NPT605	Organism	Homo sapiens	Homo sapiens	Ratio	=	0.96	n.a.	PMID[20921313]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	25.0	%	PMID[20921313]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	42.0	%	PMID[20921313]
NPT605	Organism	Homo sapiens	Homo sapiens	Ratio	=	1.5	n.a.	PMID[20921313]
NPT605	Organism	Homo sapiens	Homo sapiens	Ratio	=	3.0	n.a.	PMID[20921313]
NPT605	Organism	Homo sapiens	Homo sapiens	Ratio	=	4.0	n.a.	PMID[20921313]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	2.4	nM	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC95	=	0.048	uM	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	4.3	nM	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC95	=	0.08	uM	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	3300.0	nM	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	1375.0	n.a.	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	4900.0	nM	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	1140.0	n.a.	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	9.0	%	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	2.0	n.a.	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	50.0	%	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	19.0	%	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	4600.0	nM	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	547.6	n.a.	PMID[21060108]
NPT27	Others	Unspecified		CC50	>	100000.0	nM	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	77.0	nM	PMID[21060108]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC95	=	0.81	uM	PMID[21060108]
NPT2	Others	Unspecified		Ratio CC50/EC50	>	1298.0	n.a.	PMID[21060108]
NPT2	Others	Unspecified		Ratio IC50	=	139.0	n.a.	PMID[21381765]
NPT2	Others	Unspecified		Ratio IC50	=	24.0	n.a.	PMID[21381765]
NPT2	Others	Unspecified		Ratio IC50	=	8.0	n.a.	PMID[21381765]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	>	855.0	n.a.	PMID[21381765]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	149.0	n.a.	PMID[21381765]
NPT2	Others	Unspecified		Ratio IC50	=	105.0	n.a.	PMID[21493066]
NPT2	Others	Unspecified		Ratio IC50	=	26.0	n.a.	PMID[21493066]
NPT2	Others	Unspecified		Ratio IC50	=	7.0	n.a.	PMID[21493066]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	4.0	nM	PMID[21493066]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	425.0	n.a.	PMID[21493066]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	53.0	n.a.	PMID[21493066]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	35.0	n.a.	PMID[21493066]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	25.0	nM	PMID[22154762]
NPT27	Others	Unspecified		CC50	>	30000.0	nM	PMID[22154762]
NPT27	Others	Unspecified		Ratio CC50/EC50	>	1250.0	n.a.	PMID[22154762]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	Inhibition	=	95.2	%	PMID[22546200]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	10.0	nM	PMID[22858300]
NPT2	Others	Unspecified		Ratio CC50/IC50	>	10000.0	n.a.	PMID[22858300]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	29.0	nM	PMID[22963135]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	6.2	nM	PMID[22963135]
NPT17738	SINGLE PROTEIN	C-C chemokine receptor type 1	Homo sapiens	Ki	=	5.0	nM	PMID[22931505]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	40.0	n.a.	PMID[23149229]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	500.0	n.a.	PMID[23149229]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	16.0	n.a.	PMID[23316884]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	8.4	n.a.	PMID[23316884]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	83.0	n.a.	PMID[23316884]
NPT27	Others	Unspecified		Ratio CC50/EC50	>	1333.0	n.a.	PMID[24900718]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	6.0	nM	PMID[24900718]
NPT2	Others	Unspecified		Ratio CC50/EC50	>	15000.0	n.a.	PMID[24124919]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	16.0	nM	PMID[24124919]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	24.0	nM	PMID[24124919]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	501.19	nM	PMID[24291042]
NPT27	Others	Unspecified		Ratio CC50/IC50	=	1711.0	n.a.	PMID[24291042]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	500.0	nM	PMID[24291042]
NPT27	Others	Unspecified		CC50	=	855600.0	nM	PMID[24291042]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	50.0	n.a.	PMID[24025027]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	5.0	n.a.	PMID[24025027]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	20.0	n.a.	PMID[24025027]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	2.0	n.a.	PMID[24025027]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	=	10.0	n.a.	PMID[24025027]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	>	100.0	n.a.	PMID[24025027]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	FC	<	2.0	n.a.	PMID[24025027]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	375.0	n.a.	PMID[24471816]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	9.0	n.a.	PMID[24471816]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	475.0	n.a.	PMID[24471816]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	38.0	n.a.	PMID[24471816]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	41.0	n.a.	PMID[24471816]
NPT2	Others	Unspecified		Ratio CC50/EC50	>	25000.0	n.a.	PMID[24471816]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1900.0	nM	PMID[24471816]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	154.0	nM	PMID[24471816]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	162.0	nM	PMID[24471816]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	4.0	nM	PMID[24471816]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	23.6	nM	PMID[24684270]
NPT2	Others	Unspecified		Ratio CC50/EC50	>	2118.0	n.a.	PMID[24684270]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	6.0	nM	PMID[24793360]
NPT27	Others	Unspecified		Ratio CC50/EC50	>	1333.0	n.a.	PMID[24793360]
NPT27	Others	Unspecified		Activity	>	100.0	%	PMID[24813732]
NPT27	Others	Unspecified		CC50	>	100000.0	nM	PMID[24813732]
NPT1116	Organism	Feline immunodeficiency virus	Feline immunodeficiency virus	EC50	=	9.98	nM	PMID[24813732]
NPT27	Others	Unspecified		Ratio CC50/EC50	>	100000.0	n.a.	PMID[24813732]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	5.0	n.a.	PMID[24793360]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	9.0	n.a.	PMID[24793360]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	7.0	n.a.	PMID[24793360]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	362.0	n.a.	PMID[24793360]
NPT27	Others	Unspecified		Activity	>	100.0	%	PMID[25702849]
NPT27	Others	Unspecified		CC50	>	100000.0	nM	PMID[25702849]
NPT1116	Organism	Feline immunodeficiency virus	Feline immunodeficiency virus	EC50	=	10.0	nM	PMID[25702849]
NPT27	Others	Unspecified		Ratio CC50/EC50	>	10000.0	n.a.	PMID[25702849]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	16.0	nM	PMID[25629256]
NPT2	Others	Unspecified		Ratio CC50/EC50	>	15000.0	n.a.	PMID[25629256]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	=	3162277.66	nM	PMID[25087753]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	=	316227.77	nM	PMID[25087753]
NPT98	Individual Protein	HERG	Homo sapiens	IC50	=	1584893.19	nM	PMID[25087753]
NPT5890	Protein Complex	Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK)	Homo sapiens	IC50	=	25118.86	nM	PMID[25087753]
NPT5065	Protein Family	Voltage-gated L-type calcium channel	Homo sapiens	IC50	=	246700.0	nM	PMID[23812503]
NPT901	Individual Protein	UDP-glucuronosyltransferase 1-1	Homo sapiens	IC50	=	190000.0	nM	PMID[21030469]
NPT901	Individual Protein	UDP-glucuronosyltransferase 1-1	Homo sapiens	IC50	=	170000.0	nM	PMID[21030469]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	23.6	nM	PMID[25961960]
NPT2	Others	Unspecified		Ratio CC50/EC50	>	2118.0	n.a.	PMID[25961960]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	3.0	n.a.	PMID[26397965]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	13.0	n.a.	PMID[26397965]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	16.0	n.a.	PMID[26397965]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	22.0	n.a.	PMID[26397965]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio IC50	=	8.0	n.a.	PMID[26397965]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	150.0	nM	PMID[26487913]
NPT27	Others	Unspecified		CC50	>	200000.0	nM	PMID[26487913]
NPT27	Others	Unspecified		Ratio CC50/EC50	>	1300.0	n.a.	PMID[26487913]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Inhibition	=	92.0	%	PMID[26487913]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	9.0	n.a.	PMID[27105029]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	5.0	n.a.	PMID[27105029]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	486.0	n.a.	PMID[27105029]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	21.0	nM	PMID[28408224]
NPT2	Others	Unspecified		LD50	>	50.0	uM	PMID[28408224]
NPT2	Others	Unspecified		IC50	>	10000.0	nM	PMID[28525279]
NPT2	Others	Unspecified		IC50	=	650.0	nM	PMID[28525279]
NPT2	Others	Unspecified		Ratio IC50	<	0.065	n.a.	PMID[28525279]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	30.0	nM	PMID[28525279]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	30.0	nM	PMID[29031062]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	11.7	nM	PMID[29940462]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	7.8	nM	PMID[28951095]
NPT332	Organism	Human immunodeficiency virus type 2 (ISOLATE ROD)	Human immunodeficiency virus type 2 (ISOLATE ROD)	EC50	=	11.0	nM	PMID[28951095]
NPT2	Others	Unspecified		Ratio CC50/EC50	>	7146.0	n.a.	PMID[28951095]
NPT2	Others	Unspecified		Ratio CC50/EC50	>	5123.0	n.a.	PMID[28951095]
NPT2	Others	Unspecified		Ratio IC50	<	0.065	n.a.	PMID[30031976]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	30.0	nM	PMID[30031976]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-7.77	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT2	Others	Unspecified		IC50	>	100000.0	nM	PMID[31442684]
NPT2	Others	Unspecified		Inhibition	=	100.0	%	PMID[31442684]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	15.0	nM	PMID[31324562]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	20.0	nM	PMID[31324562]
NPT2	Others	Unspecified		Activity	>	100.0	%	PMID[31395510]
NPT2	Others	Unspecified		CC50	>	100000.0	nM	PMID[31395510]
NPT1116	Organism	Feline immunodeficiency virus	Feline immunodeficiency virus	EC50	=	10.0	nM	PMID[31395510]
NPT27	Others	Unspecified		Ratio CC50/EC50	>	10000.0	n.a.	PMID[31395510]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	30.0	nM	PMID[30739822]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	2.0	nM	PMID[32081010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	2420.0	nM	PMID[32081010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	>	1000.0	n.a.	PMID[32081010]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	160.0	nM	PMID[31557609]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	23.0	nM	PMID[27283261]
NPT27	Others	Unspecified		Ratio CC50/EC50	>	430.0	n.a.	PMID[27283261]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	30.0	nM	PMID[27283261]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	170.0	n.a.	PMID[27283261]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	14.0	n.a.	PMID[27283261]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	220.0	n.a.	PMID[27283261]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Ratio EC50	=	145.0	n.a.	PMID[27283261]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	5.48	%	DOI[10.6019/CHEMBL4495564]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	9.181	%	DOI[10.6019/CHEMBL4495564]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.07	%	DOI[10.6019/CHEMBL4495565]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.18	%	DOI[10.6019/CHEMBL4495565]
NPT633	Organism	Leishmania donovani	Leishmania donovani	EC50	>	50118.72	nM	PMID[32663005]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	DOI[10.6019/CHEMBL4651402]
NPT2	Others	Unspecified		IC50	=	58.0	nM	PMID[33062183]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	7.9	nM	PMID[32058240]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	<=	8.0	nM	PMID[32058240]

☑ 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 NPC478794 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	534
0.1-0.2	7254
0.2-0.3	10726
0.3-0.4	17600
0.4-0.5	4282
0.5-0.6	2104
0.6-0.7	170
0.7-0.8	26
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID

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 NPC478794 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	230
0.1-0.2	698
0.2-0.3	924
0.3-0.4	2130
0.4-0.5	2763
0.5-0.6	1996
0.6-0.7	403
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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