NPASS Compound

Natural Product: NPC487916

Natural Product ID	NPC487916
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	WREGKURFCTUGRC-POYBYMJQSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	24066
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000289] Nucleosides, nucleotides, and analogues [CHEMONTID:0000480] Pyrimidine nucleosides [CHEMONTID:0002182] Pyrimidine 2',3'-dideoxyribonucleosides

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -1.9263 -1.4732 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 -1.7646 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 -0.5348 -0.5356 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1375 0.0004 -0.2664 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -0.7653 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 -0.2412 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 1.1207 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 1.5985 0.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 1.8800 -0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 1.3293 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 2.2207 -0.6024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 0.4408 -0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 -0.3112 -0.2267 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4673 0.4629 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 1.5869 -0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9633 -1.1288 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 -2.3440 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 -1.9103 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -2.6475 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -0.7082 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 -1.8246 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 -0.9117 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 1.0149 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 2.7827 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 -0.6714 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3636 -0.1808 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 0.7014 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9953 2.2783 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 3 7 9 1 0 9 10 2 0 10 11 1 0 3 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 1 1 0 10 4 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 6 5 21 1 0 6 22 1 0 8 23 1 0 11 24 1 0 13 25 1 6 14 26 1 0 14 27 1 0 15 28 1 0 M END

Standard InCHIKey	WREGKURFCTUGRC-POYBYMJQSA-N
Standard InCHI	InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
SMILES	C1C[C@H](n2ccc(=N)nc2O)O[C@@H]1CO

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO3261	Aplysina archeri	Species	Aplysinidae	Eukaryota	n.a.	n.a.	n.a.	PMID[1324982]
NPO3261	Aplysina archeri	Species	Aplysinidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3261	Aplysina archeri	Species	Aplysinidae	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	Organism Name	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
Ki	3
EC50	79
CC50	45
Activity	15
Kd	1
IC50	56
FC	3
Inhibition	26
AC50	69
EC90	5
EC25	2
IC25	1
MIC	1
CD50	2
ED50	13
Ratio	3
MIC50	1
Ratio CC50/IC50	4
ID50	8
TC50	1
Ratio CC50/EC50	18

Activity Type	# Activity
Individual protein	82
Cell line	137
Single protein	7
Organism	82
Non-molecular	8
Others	40

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1249	Individual protein	Canalicular multispecific organic anion transporter 2	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT1028	Individual protein	Multidrug resistance-associated protein 4	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	FC	=	1.0	n.a.	PMID[27397500]
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	FC	=	1.0	n.a.	PMID[27397500]
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	FC	=	1.0	n.a.	PMID[27397500]
NPT252	Individual protein	Histamine H2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1647	Individual protein	Vasopressin V2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1410	Individual protein	GABA receptor alpha-1 subunit	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1163	Individual protein	Glutamate (NMDA) receptor subunit zeta 1	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1464	Individual protein	Phosphodiesterase 4D	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT259	Individual protein	Melanocortin receptor 4	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT2719	Individual protein	Voltage-gated L-type calcium channel alpha-1C subunit	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT2879	Individual protein	Equilibrative nucleoside transporter 1	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT23089	Single protein	C-X-C chemokine receptor type 4	Homo sapiens	EC50	=	88.0	nM	PMID[11459656]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT5301	Individual protein	Motilin receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	AC50	>	300000.0	nM	PMID[37468498]
NPT3560	Individual protein	Deoxycytidine kinase	Homo sapiens	Ki	=	360000.0	nM	PMID[2153206]
NPT3560	Individual protein	Deoxycytidine kinase	Homo sapiens	Ki	=	1000000.0	nM	PMID[2153206]
NPT3800	Individual protein	Deoxynucleoside kinase	Drosophila melanogaster	Activity	=	2005.0	microM/min/mg	PMID[20060716]
NPT612	Individual protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	25.63	%	DOI[10.6019/CHEMBL4495564]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	5.14	%	DOI[10.6019/CHEMBL4495564]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-12.48	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT29430	Single protein	Neuronal acetylcholine receptor protein alpha-4 subunit	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	1.78	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT98	Individual protein	HERG	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT459	Individual protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	EC50	=	31.0	nM	PMID[10821705]
NPT459	Individual protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	CC50	=	34000.0	nM	PMID[10821705]
NPT459	Individual protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	Ki	=	51.0	nM	PMID[15801860]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT28814	Single protein	Ghrelin receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT29454	Single protein	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Homo sapiens	Inhibition	=	-7.895	%	PMID[38318365]
NPT5975	Individual protein	Cyclooxygenase-1	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT604	Individual protein	Serum albumin	Homo sapiens	Kd	=	44000.0	nM	PMID[26112446]
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT543	Individual protein	Pregnane X receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT425	Individual protein	Serotonin 3a (5-HT3a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT65	Cell line	HepG2	Homo sapiens	EC50	=	1500.0	nM	DOI[10.1016/S0960-894X(97)00001-2]
NPT65	Cell line	HepG2	Homo sapiens	EC90	=	6.9	uM	DOI[10.1016/S0960-894X(97)00001-2]
NPT65	Cell line	HepG2	Homo sapiens	EC50	=	3200.0	nM	DOI[10.1016/S0960-894X(97)00001-2]
NPT65	Cell line	HepG2	Homo sapiens	EC90	=	10.0	uM	DOI[10.1016/S0960-894X(97)00001-2]
NPT315	Cell line	CEM-SS	Homo sapiens	EC50	=	50.0	nM	PMID[9873509]
NPT315	Cell line	CEM-SS	Homo sapiens	IC50	>	5000.0	nM	PMID[9873509]
NPT315	Cell line	CEM-SS	Homo sapiens	EC50	=	20.0	nM	PMID[9873509]
NPT315	Cell line	CEM-SS	Homo sapiens	EC25	>	5.0	uM	PMID[9873509]
NPT315	Cell line	CEM-SS	Homo sapiens	EC50	=	190.0	nM	PMID[9873509]
NPT315	Cell line	CEM-SS	Homo sapiens	EC25	=	0.03	uM	PMID[9873509]
NPT315	Cell line	CEM-SS	Homo sapiens	IC25	>	10.0	uM	PMID[9873509]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	38000.0	nM	DOI[10.1016/0960-894X(95)00472-6]
NPT65	Cell line	HepG2	Homo sapiens	IC50	>	100000.0	nM	DOI[10.1016/0960-894X(95)00472-6]
NPT25	Cell line	MT4	Homo sapiens	EC50	=	1040.0	nM	PMID[14971898]
NPT3794	Cell line	ATH-8 cell line	n.a.	MIC	=	500.0	nM	PMID[2427720]
NPT25	Cell line	MT4	Homo sapiens	IC50	=	1000.0	nM	PMID[8388473]
NPT1452	Cell line	C8166	Homo sapiens	IC50	=	125.0	nM	PMID[2165161]
NPT1452	Cell line	C8166	Homo sapiens	CD50	=	1000.0	uM	PMID[2165161]
NPT404	Cell line	CCRF-CEM	Homo sapiens	EC50	=	189.0	nM	PMID[8632437]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	47340.0	nM	PMID[8632437]
NPT460	Cell line	MT2	Homo sapiens	EC50	=	900.0	nM	PMID[8632437]
NPT460	Cell line	MT2	Homo sapiens	IC50	=	83800.0	nM	PMID[8632437]
NPT460	Cell line	MT2	Homo sapiens	EC50	=	1562.0	nM	PMID[8632437]
NPT460	Cell line	MT2	Homo sapiens	IC50	=	258970.0	nM	PMID[8632437]
NPT460	Cell line	MT2	Homo sapiens	EC50	=	994.0	nM	PMID[8632437]
NPT460	Cell line	MT2	Homo sapiens	IC50	=	212100.0	nM	PMID[8632437]
NPT460	Cell line	MT2	Homo sapiens	EC50	=	331.0	nM	PMID[8632437]
NPT460	Cell line	MT2	Homo sapiens	IC50	=	134930.0	nM	PMID[8632437]
NPT25	Cell line	MT4	Homo sapiens	IC50	=	1600.0	nM	PMID[15109677]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	1400.0	nM	PMID[9438017]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	70.0	nM	PMID[9438017]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	10000.0	nM	PMID[9438017]
NPT65	Cell line	HepG2	Homo sapiens	IC50	>	37000.0	nM	PMID[10999490]
NPT25	Cell line	MT4	Homo sapiens	EC50	=	33000.0	nM	PMID[11958995]
NPT3794	Cell line	ATH-8 cell line	n.a.	ED50	=	0.2	uM	PMID[3497272]
NPT404	Cell line	CCRF-CEM	Homo sapiens	EC50	=	300.0	nM	PMID[1351945]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	120000.0	nM	PMID[1351945]
NPT25	Cell line	MT4	Homo sapiens	EC50	=	300.0	nM	PMID[2479745]
NPT25	Cell line	MT4	Homo sapiens	EC50	=	236.0	nM	PMID[1695683]
NPT25	Cell line	MT4	Homo sapiens	EC50	=	240.0	nM	PMID[1695683]
NPT25	Cell line	MT4	Homo sapiens	IC50	=	313000.0	nM	PMID[1695683]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	100000.0	nM	PMID[1695683]
NPT460	Cell line	MT2	Homo sapiens	IC50	=	0.44	ug.mL-1	PMID[1738145]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	0.05	ug.mL-1	PMID[1738145]
NPT25	Cell line	MT4	Homo sapiens	EC50	=	2400.0	nM	PMID[10821705]
NPT315	Cell line	CEM-SS	Homo sapiens	EC50	>	33000.0	nM	PMID[10821705]
NPT25	Cell line	MT4	Homo sapiens	CD50	=	40.0	uM	PMID[2342078]
NPT189	Cell line	Vero	Chlorocebus aethiops	IC50	=	0.02	ug.mL-1	PMID[9548818]
NPT759	Cell line	H9	Homo sapiens	IC50	=	500000.0	nM	DOI[10.1016/0960-894X(96)00096-0]
NPT65	Cell line	HepG2	Homo sapiens	EC50	=	1400.0	nM	DOI[10.1016/S0960-894X(97)00422-8]
NPT65	Cell line	HepG2	Homo sapiens	EC90	=	8.4	uM	DOI[10.1016/S0960-894X(97)00422-8]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	252000.0	nM	DOI[10.1016/S0960-894X(97)00422-8]
NPT404	Cell line	CCRF-CEM	Homo sapiens	ED50	=	0.0000001	M	DOI[10.1016/S0960-894X(01)81206-3]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	2.1	ug.mL-1	PMID[7562929]
NPT460	Cell line	MT2	Homo sapiens	EC50	=	0.29	ug.mL-1	PMID[2296018]
NPT460	Cell line	MT2	Homo sapiens	IC50	=	44.0	ug.mL-1	PMID[2296018]
NPT460	Cell line	MT2	Homo sapiens	ED50	>	100.0	uM	PMID[8145230]
NPT460	Cell line	MT2	Homo sapiens	ED50	=	5.0	uM	PMID[8145230]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	>	100000.0	nM	PMID[8145230]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	70000.0	nM	PMID[8145230]
NPT25	Cell line	MT4	Homo sapiens	ED50	=	0.011	ug ml-1	PMID[1588565]
NPT460	Cell line	MT2	Homo sapiens	ED50	=	1.5	uM	PMID[8145230]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	22.0	nM	PMID[8145230]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	28000.0	nM	PMID[8145230]
NPT65	Cell line	HepG2	Homo sapiens	Inhibition	=	99.88	%	PMID[19596885]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	0.3	%	PMID[19596885]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	170.0	%	PMID[19596885]
NPT65	Cell line	HepG2	Homo sapiens	Inhibition	=	61.39	%	PMID[19596885]
NPT65	Cell line	HepG2	Homo sapiens	Activity	<	30.0	%	PMID[20805401]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	170.0	%	PMID[20805401]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	3.0	%	PMID[20805401]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	220.0	%	PMID[25849312]
NPT315	Cell line	CEM-SS	Homo sapiens	IC50	=	61000.0	nM	PMID[25587934]
NPT65	Cell line	HepG2	Homo sapiens	Inhibition	=	96.0	%	PMID[28595015]
NPT65	Cell line	HepG2	Homo sapiens	Inhibition	=	53.0	%	PMID[28595015]
NPT65	Cell line	HepG2	Homo sapiens	IC50	<	10000.0	nM	PMID[28595015]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	9.5	%	PMID[28595015]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	330.0	%	PMID[28595015]
NPT65	Cell line	HepG2	Homo sapiens	IC50	<	10000.0	nM	PMID[30653317]
NPT65	Cell line	HepG2	Homo sapiens	Inhibition	=	84.0	%	PMID[30653317]
NPT65	Cell line	HepG2	Homo sapiens	Inhibition	=	50.0	%	PMID[30653317]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	200.0	%	PMID[30653317]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	141000.0	nM	PMID[14971898]
NPT315	Cell line	CEM-SS	Homo sapiens	CC50	>	10000.0	nM	PMID[9240351]
NPT404	Cell line	CCRF-CEM	Homo sapiens	ID50	=	0.007	ug ml-1	PMID[2165162]
NPT404	Cell line	CCRF-CEM	Homo sapiens	ID50	<	0.1	uM	DOI[10.1016/S0960-894X(01)81093-3]
NPT404	Cell line	CCRF-CEM	Homo sapiens	ID50	=	0.04	uM	DOI[10.1016/S0960-894X(01)81093-3]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	48000.0	nM	PMID[11958995]
NPT3794	Cell line	ATH-8 cell line	n.a.	ID50	=	35.0	uM	PMID[3497272]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	40000.0	nM	PMID[2479745]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	40000.0	nM	PMID[1992136]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	100000.0	nM	PMID[10821705]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	30000.0	nM	PMID[1495007]
NPT189	Cell line	Vero	Chlorocebus aethiops	CC50	=	0.49	ug.mL-1	PMID[9548818]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	14000.0	nM	PMID[11459656]
NPT65	Cell line	HepG2	Homo sapiens	TC50	=	64.0	ug ml-1	PMID[7562929]
NPT25	Cell line	MT4	Homo sapiens	ID50	=	27.0	ug ml-1	PMID[1588565]
NPT460	Cell line	MT2	Homo sapiens	ID50	=	70.0	uM	PMID[15658867]
NPT404	Cell line	CCRF-CEM	Homo sapiens	ID50	=	5.0	uM	PMID[15658867]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	11.0	ug.mL-1	PMID[12444692]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	10.66	ug.mL-1	PMID[21658957]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	94690.0	nM	PMID[21824782]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	94000.0	nM	PMID[21872971]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	94700.0	nM	PMID[22405288]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	94690.0	nM	PMID[22591854]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	95000.0	nM	PMID[22883027]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	95000.0	nM	PMID[23084898]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	95000.0	nM	PMID[23098609]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	20.0	ug.mL-1	DOI[10.1007/s00044-013-0567-7]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	75200.0	nM	PMID[23419738]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	95000.0	nM	PMID[24119448]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	94700.0	nM	PMID[24055077]
NPT460	Cell line	MT2	Homo sapiens	CC50	=	4000.0	nM	PMID[24900627]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	324800.0	nM	PMID[24411122]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	94700.0	nM	DOI[10.1039/C3MD00247K]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	94690.0	nM	DOI[10.1039/C3MD00028A]
NPT65	Cell line	HepG2	Homo sapiens	CC50	<	10000.0	nM	PMID[25849312]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	94700.0	nM	PMID[27234889]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	130000.0	nM	PMID[33711763]
NPT315	Cell line	CEM-SS	Homo sapiens	CC50	=	46000.0	nM	PMID[33711763]
NPT315	Cell line	CEM-SS	Homo sapiens	CC50	=	16000.0	nM	PMID[33711763]
NPT25	Cell line	MT4	Homo sapiens	CC50	>	100000.0	nM	PMID[33711763]
NPT25	Cell line	MT4	Homo sapiens	CC50	=	180000.0	nM	PMID[33711763]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	EC50	=	300.0	nM	PMID[1992136]
NPT4194	Organism	Human adenovirus type 2	Human adenovirus 2	IC50	=	3300.0	nM	PMID[19112024]
NPT4194	Organism	Human adenovirus type 2	Human adenovirus 2	EC50	=	7200.0	nM	PMID[27750154]
NPT4194	Organism	Human adenovirus type 2	Human adenovirus 2	EC50	=	10000.0	nM	PMID[29880251]
NPT4194	Organism	Human adenovirus type 2	Human adenovirus 2	EC50	=	50000.0	nM	PMID[30286952]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.17	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT4194	Organism	Human adenovirus type 2	Human adenovirus 2	EC50	=	10000.0	nM	PMID[31586832]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.0	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.04	%	DOI[10.6019/CHEMBL4495565]
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]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	2.2	uM	PMID[1317921]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	1000000.0	nM	PMID[1317921]
NPT3795	Organism	Human immunodeficiency virus 2	Human immunodeficiency virus 2	EC50	=	690.0	nM	PMID[1495007]
NPT15409	Organism	Murine leukemia virus	Murine leukemia virus	MIC50	=	0.74	ug.mL-1	PMID[1322989]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	Inhibition	=	0.0	%	PMID[17696514]
NPT1108	Organism	Mycobacterium bovis BCG	Mycobacterium bovis BCG	Inhibition	=	0.0	%	PMID[17696514]
NPT1513	Organism	Mycobacterium avium	Mycobacterium avium	Inhibition	=	0.0	%	PMID[17696514]
NPT3795	Organism	Human immunodeficiency virus 2	Human immunodeficiency virus 2	EC50	=	0.1	ug.mL-1	PMID[12444692]
NPT332	Organism	Human immunodeficiency virus type 2 (ISOLATE ROD)	Human immunodeficiency virus type 2 (ISOLATE ROD)	IC50	=	0.04	ug.mL-1	PMID[21658957]
NPT332	Organism	Human immunodeficiency virus type 2 (ISOLATE ROD)	Human immunodeficiency virus type 2 (ISOLATE ROD)	EC50	=	1560.0	nM	PMID[21824782]
NPT332	Organism	Human immunodeficiency virus type 2 (ISOLATE ROD)	Human immunodeficiency virus type 2 (ISOLATE ROD)	EC50	=	880.0	nM	PMID[21872971]
NPT332	Organism	Human immunodeficiency virus type 2 (ISOLATE ROD)	Human immunodeficiency virus type 2 (ISOLATE ROD)	EC50	=	1670.0	nM	PMID[22591854]
NPT332	Organism	Human immunodeficiency virus type 2 (ISOLATE ROD)	Human immunodeficiency virus type 2 (ISOLATE ROD)	EC50	=	1700.0	nM	PMID[22883027]
NPT332	Organism	Human immunodeficiency virus type 2 (ISOLATE ROD)	Human immunodeficiency virus type 2 (ISOLATE ROD)	EC50	=	1300.0	nM	PMID[23084898]
NPT332	Organism	Human immunodeficiency virus type 2 (ISOLATE ROD)	Human immunodeficiency virus type 2 (ISOLATE ROD)	EC50	=	1300.0	nM	PMID[23098609]
NPT332	Organism	Human immunodeficiency virus type 2 (ISOLATE ROD)	Human immunodeficiency virus type 2 (ISOLATE ROD)	IC50	=	0.19	ug.mL-1	DOI[10.1007/s00044-013-0567-7]
NPT332	Organism	Human immunodeficiency virus type 2 (ISOLATE ROD)	Human immunodeficiency virus type 2 (ISOLATE ROD)	EC50	=	400.0	nM	PMID[23419738]
NPT332	Organism	Human immunodeficiency virus type 2 (ISOLATE ROD)	Human immunodeficiency virus type 2 (ISOLATE ROD)	EC50	=	1700.0	nM	PMID[24055077]
NPT332	Organism	Human immunodeficiency virus type 2 (ISOLATE ROD)	Human immunodeficiency virus type 2 (ISOLATE ROD)	IC50	=	1900.0	nM	PMID[24411122]
NPT332	Organism	Human immunodeficiency virus type 2 (ISOLATE ROD)	Human immunodeficiency virus type 2 (ISOLATE ROD)	IC50	=	500.0	nM	PMID[24411122]
NPT3795	Organism	Human immunodeficiency virus 2	Human immunodeficiency virus 2	EC50	=	1610.0	nM	DOI[10.1039/C3MD00247K]
NPT332	Organism	Human immunodeficiency virus type 2 (ISOLATE ROD)	Human immunodeficiency virus type 2 (ISOLATE ROD)	EC50	=	1280.0	nM	DOI[10.1039/C3MD00028A]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	0.19	ug.mL-1	PMID[27214512]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	0.16	ug.mL-1	PMID[27214512]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	7200.0	nM	PMID[27742238]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	0.46	%	DOI[10.6019/CHEMBL4296181]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Inhibition	=	8.0	%	DOI[10.6019/CHEMBL4296181]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	CC50	=	219000.0	nM	PMID[7932583]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Ratio CC50/EC50	>	69.0	n.a.	PMID[27234889]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	CC50	>	20.0	ug.mL-1	PMID[27214512]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	190.0	nM	PMID[9240351]
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	EC50	=	2300.0	nM	PMID[10999490]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	ED50	=	0.3	uM	PMID[2342078]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	910.0	nM	PMID[1495007]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	30.0	nM	DOI[10.1016/0960-894X(96)00096-0]
NPT15408	Cell line	Hepatoma cell line	Homo sapiens	ED50	=	5.0	uM	PMID[8145230]
NPT15408	Cell line	Hepatoma cell line	Homo sapiens	ED50	=	0.01	uM	PMID[8145230]
NPT15408	Cell line	Hepatoma cell line	Homo sapiens	ED50	=	2.8	uM	PMID[8145230]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1.0	nM	PMID[11430019]
NPT15412	Organism	Feline leukemia virus	Feline leukemia virus	ED50	=	15.0	uM	PMID[1324982]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.1	ug.mL-1	PMID[12444692]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	1400.0	nM	PMID[19596885]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	130.0	nM	PMID[19596885]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	200.0	nM	PMID[19596885]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	0.043	ug.mL-1	PMID[21658957]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1468.0	nM	PMID[21824782]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	750.0	nM	PMID[21872971]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1041.6	nM	PMID[22405288]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1394.28	nM	PMID[22591854]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1390.0	nM	PMID[22883027]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1000.0	nM	PMID[23084898]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1000.0	nM	PMID[23098609]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	0.16	ug.mL-1	DOI[10.1007/s00044-013-0567-7]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	400.0	nM	PMID[23419738]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1400.0	nM	PMID[24119448]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	460.0	nM	PMID[24055077]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	1000.0	nM	PMID[24411122]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	570.0	nM	DOI[10.1039/C3MD00247K]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1040.0	nM	DOI[10.1039/C3MD00028A]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	79.0	nM	PMID[25587934]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1370.0	nM	PMID[27234889]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	Inhibition	=	-0.26	%	DOI[10.6019/CHEMBL4296181]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	-9.44	%	DOI[10.6019/CHEMBL4296181]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	1.57	%	DOI[10.6019/CHEMBL4296181]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	Inhibition	=	4.24	%	DOI[10.6019/CHEMBL4296181]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	2000.0	nM	PMID[33711763]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	16.0	nM	PMID[33711763]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	67.0	nM	PMID[33711763]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	10.0	nM	PMID[33711763]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	9.0	nM	PMID[33711763]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	15.0	nM	PMID[33711763]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	83.0	nM	PMID[33711763]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	1200.0	nM	PMID[33711763]
NPT18923	Cell line	CEM-TK(-)	Homo sapiens	CC50	=	8300.0	nM	PMID[33711763]
NPT18923	Cell line	CEM-TK(-)	Homo sapiens	CC50	=	7000.0	nM	PMID[33711763]
NPT27	Others	Unspecified	n.a.	Ratio	=	175.0	n.a.	PMID[3497272]
NPT1753	Organism	Moloney murine leukemia virus	Moloney murine leukemia virus	ED50	=	4.0	uM	PMID[3643284]
NPT27	Others	Unspecified	n.a.	EC50	=	16.0	nM	PMID[10821705]
NPT27	Others	Unspecified	n.a.	EC50	=	70.0	nM	PMID[10821705]
NPT2	Others	Unspecified	n.a.	EC50	=	1300.0	nM	PMID[7932583]
NPT2	Others	Unspecified	n.a.	EC50	=	2100.0	nM	PMID[7932583]
NPT2	Others	Unspecified	n.a.	EC90	=	8.1	uM	PMID[7932583]
NPT2	Others	Unspecified	n.a.	EC90	=	12.0	uM	PMID[7932583]
NPT2	Others	Unspecified	n.a.	Ratio	=	30.0	n.a.	DOI[10.1016/S0960-894X(97)00422-8]
NPT2	Others	Unspecified	n.a.	EC50	=	800.0	nM	PMID[15658867]
NPT2	Others	Unspecified	n.a.	Ratio	=	133.0	n.a.	PMID[1324982]
NPT27	Others	Unspecified	n.a.	Activity	=	15.0	%	PMID[17470651]
NPT27	Others	Unspecified	n.a.	Activity	=	11.0	%	PMID[17470651]
NPT27	Others	Unspecified	n.a.	Activity	=	1.0	%	PMID[17470651]
NPT27	Others	Unspecified	n.a.	Activity	=	50.0	%	PMID[19805555]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	266.7	n.a.	PMID[21658957]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	248.73	n.a.	PMID[21658957]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	>	108.0	n.a.	DOI[10.1007/s00044-013-0567-7]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	>	127.0	n.a.	DOI[10.1007/s00044-013-0567-7]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	=	3.66	%	DOI[10.6019/CHEMBL4296181]
NPT27	Others	Unspecified	n.a.	CC50	=	233000.0	nM	DOI[10.1016/S0960-894X(97)00001-2]
NPT27	Others	Unspecified	n.a.	CC50	=	10000.0	nM	PMID[10821705]
NPT27	Others	Unspecified	n.a.	ID50	=	1990.0	uM	PMID[1324982]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	65.0	n.a.	PMID[21824782]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	127.0	n.a.	PMID[21872971]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	108.0	n.a.	PMID[21872971]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	93.0	n.a.	PMID[22405288]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	68.0	n.a.	PMID[22591854]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	68.0	n.a.	PMID[22883027]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	74.0	n.a.	PMID[23084898]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	=	68.0	n.a.	PMID[23084898]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	74.0	n.a.	PMID[23098609]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	93.0	n.a.	PMID[23098609]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	68.0	n.a.	PMID[24119448]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	=	208.0	n.a.	PMID[24055077]
NPT27	Others	Unspecified	n.a.	CC50	=	178800.0	nM	PMID[24411122]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	169.0	n.a.	DOI[10.1039/C3MD00247K]
NPT27	Others	Unspecified	n.a.	Ratio CC50/EC50	>	93.0	n.a.	DOI[10.1039/C3MD00028A]
NPT27	Others	Unspecified	n.a.	Ratio CC50/EC50	>	74.0	n.a.	DOI[10.1039/C3MD00028A]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	127.0	n.a.	PMID[27214512]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	108.0	n.a.	PMID[27214512]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	EC50	=	23000.0	nM	PMID[1992143]
NPT32	Organism	Mus musculus	Mus musculus	EC50	=	13800.0	nM	PMID[1992143]
NPT32	Organism	Mus musculus	Mus musculus	IC50	>	100000.0	nM	PMID[1992143]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Homo sapiens	n.a.	F	=	80.0	%	PMID[34213340]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
Murine leukemia virus	Murine leukemia virus	TD50	>	100.0	ug ml-1	PMID[1322989]

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC487916 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	24470
0.1-0.2	25251
0.2-0.3	100
0.3-0.4	16
0.4-0.5	14
0.5-0.6	4
0.6-0.7	1
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7234	Intermediate Similarity	NPC229249
0.7234	Intermediate Similarity	NPC140420
0.6	Remote Similarity	NPC62927
0.566	Remote Similarity	NPC480848
0.5439	Remote Similarity	NPC6166
0.5172	Remote Similarity	NPC280946
0.5094	Remote Similarity	NPC469972

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC487916 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4925
0.1-0.2	4100
0.2-0.3	65
0.3-0.4	30
0.4-0.5	13
0.5-0.6	11
0.6-0.7	4
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD9600	Phase 4
0.7234	Intermediate Similarity	NPD9601	Phase 2
0.6735	Remote Similarity	NPD301	Discontinued
0.6275	Remote Similarity	NPD9572	Clinical (unspecified phase)
0.6	Remote Similarity	NPD9603	Phase 3
0.6	Remote Similarity	NPD9604	Phase 4
0.5882	Remote Similarity	NPD9602	Phase 3
0.566	Remote Similarity	NPD267	Discontinued
0.566	Remote Similarity	NPD9553	Approved
0.566	Remote Similarity	NPD9554	Phase 4
0.5556	Remote Similarity	NPD514	Clinical (unspecified phase)
0.5455	Remote Similarity	NPD215	Discontinued
0.541	Remote Similarity	NPD1428	Phase 2
0.5357	Remote Similarity	NPD192	Phase 2
0.5094	Remote Similarity	NPD9369	Phase 3
0.5094	Remote Similarity	NPD9370	Phase 4
0.5094	Remote Similarity	NPD9372	Phase 2

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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