NPASS Compound

Natural Product: NPC478862

Natural Product ID	NPC478862
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ODKNJVUHOIMIIZ-RRKCRQDMSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	5790
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000289] Nucleosides, nucleotides, and analogues [CHEMONTID:0000480] Pyrimidine nucleosides [CHEMONTID:0002180] Pyrimidine 2'-deoxyribonucleosides

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 -0.4971 1.0846 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 1.2182 0.3660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1586 -0.2419 0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3520 -0.3481 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5303 -1.6616 -1.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 -0.6147 -0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 -0.2563 0.4802 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3084 -0.2639 0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 -1.0676 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 -1.0469 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 -0.1810 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 0.6089 -1.4393 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 0.5669 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 1.3301 -1.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 -0.1351 -1.4548 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 -1.8770 0.5928 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 1.7772 1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 1.0804 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 1.9162 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 1.7354 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -0.7752 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 -0.1119 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 0.3743 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 -2.2409 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 -0.9899 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 -1.7445 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8470 -0.8920 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 2.7562 1.1435 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 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 11 15 1 0 10 16 1 0 2 17 1 0 7 1 1 0 13 8 1 0 1 18 1 0 1 19 1 0 2 20 1 6 3 21 1 1 4 22 1 0 4 23 1 0 5 24 1 0 7 25 1 1 9 26 1 0 15 27 1 0 17 28 1 0 M END

Standard InCHIKey	ODKNJVUHOIMIIZ-RRKCRQDMSA-N
Standard InCHI	InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
SMILES	C1[C@@H]([C@@H](CO)O[C@H]1n1cc(c(nc1=O)O)F)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	246.07	Volume:	211.21 ? Van der Waals volume.
Dense:	1.165	LogP:	-0.844 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-0.543 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-0.478 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	2.0	Rigid Bonds:	12.0
TPSA:	104.81 ? Topological Polar Surface Area.	H-Bond Acceptor:	7.0
H-Bond Donor:	3.0	Rings:	2.0
Heavy Atoms:	8.0

MedChem Properties

QED Drug-Likeness Score:	0.601	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.877	Fsp³:	0.556
MCE-18:	46.429 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.316	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.079 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.022 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.025	Promiscuous compounds:	0.176

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.609	MDCK Permeability:	-5.14
Pgp-inhibitor:	0.0	Pgp-substrate:	0.0
PAMPA:	0.99 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.037
20% Bioavailability (F20%):	0.283	30% Bioavailability (F30%):	0.318
50% Bioavailability (F50%):	0.046

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.007	MRP1:	0.935
Plasma Protein Binding (PPB):	15.3%	Volume Distribution (VD):	-0.004
Fu:	84.637% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.701
OATP1B3 inhibitor:	0.596	BCRP inhibitor:	0.0
BSEP inhibitor:	0.341

ADMET: Metabolism

CYP1A2-inhibitor:	0.762	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.482	CYP2C19-substrate:	0.002
CYP2C9-inhibitor:	0.998	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.071	CYP2D6-substrate:	0.001
CYP3A4-inhibitor:	0.964	CYP3A4-substrate:	0.002
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.04
HLM stability:	0.004 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

7.601

Half-life (T1/2):

1.297

ADMET: Toxicity

hERG Blockers:	0.014	hERG Blockers (10um):	0.062
Human Hepatotoxicity (H-HT):	0.896	Drug-induced Liver Injury (DILI):	0.952
AMES Toxicity:	0.693	Rat Oral Acute Toxicity:	0.432
Maximum Recommended Daily Dose:	0.128	Skin Sensitization:	0.946
Carcinogencity:	0.414	Eye Corrosion:	0.0
Eye Irritation:	0.456	Respiratory Toxicity:	0.569
Drug-induced Neurotoxicity:	0.654	Ototoxicity:	0.867
Hematotoxicity:	0.431	Drug-induced Nephrotoxicity:	0.856
Genotoxicity:	0.995	RPMI-8226 Immunitoxicity:	0.16
A549 Cytotoxicity:	0.224	Hek293 Cytotoxicity:	0.122
BCF:	0.205 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	2.347 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	3.886 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	2.803 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO40215	Streptomyces sp. CB01388	Strain	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29469575]
NPO40215	Streptomyces sp. CB01388	Strain	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]

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
IC50	169
Ratio	14
Inhibition	26
AC50	32
GI50	68
MIC50	8
MIC	33
EC50	16
GI	2
Activity	11
Ratio IC50	34
Ki	1
CC50	10
ID50	16
Survival	9
ED50	1

Activity Type	# Activity
Individual protein	55
Cell line	269
Single protein	3
Organism	63
Unchecked	5
Others	31
Non-molecular	23
Protein complex	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2876	Individual protein	Sodium/nucleoside cotransporter 2	Homo sapiens	IC50	>	1000000.0	nM	PMID[25815140]
NPT2876	Individual protein	Sodium/nucleoside cotransporter 2	Homo sapiens	Inhibition	<	50.0	%	PMID[25815140]
NPT2876	Individual protein	Sodium/nucleoside cotransporter 2	Homo sapiens	Inhibition	=	17.0	%	PMID[25815140]
NPT1237	Individual protein	Oligopeptide transporter small intestine isoform	Homo sapiens	IC50	=	12210000.0	nM	PMID[32882127]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2761	Individual protein	Phosphodiesterase 4A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT153	Individual protein	Androgen Receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1478	Individual protein	Vascular endothelial growth factor receptor 2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	109.16	%	PMID[23571415]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT3791	Individual protein	Thymidylate synthase	Mus musculus	IC50	=	43.0	nM	PMID[8917645]
NPT3791	Individual protein	Thymidylate synthase	Mus musculus	IC50	=	59000.0	nM	PMID[8917645]
NPT3791	Individual protein	Thymidylate synthase	Mus musculus	IC50	=	7300.0	nM	PMID[8917645]
NPT3791	Individual protein	Thymidylate synthase	Mus musculus	IC50	=	11000.0	nM	PMID[8917645]
NPT3791	Individual protein	Thymidylate synthase	Mus musculus	IC50	=	7.9	nM	PMID[11728193]
NPT3791	Individual protein	Thymidylate synthase	Mus musculus	IC50	=	260.0	nM	PMID[11728193]
NPT3791	Individual protein	Thymidylate synthase	Mus musculus	IC50	=	5400.0	nM	PMID[11728193]
NPT3791	Individual protein	Thymidylate synthase	Mus musculus	IC50	=	20.0	nM	PMID[11728193]
NPT3798	Individual protein	Thymidine kinase	Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))	Ratio	=	0.96	n.a.	PMID[17325220]
NPT3791	Individual protein	Thymidylate synthase	Mus musculus	IC50	=	0.6	nM	PMID[21330014]
NPT3791	Individual protein	Thymidylate synthase	Mus musculus	IC50	=	0.4	nM	PMID[21330014]
NPT3791	Individual protein	Thymidylate synthase	Mus musculus	IC50	=	0.7	nM	PMID[21330014]
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	116.26	%	PMID[23571415]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	12.95	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	12.74	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT98	Individual protein	HERG	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	3.87	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT29454	Single protein	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Homo sapiens	Inhibition	=	5.737	%	PMID[38318365]
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT670	Individual protein	Thrombin	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
NPT1864	Cell line	L5178Y	Mus musculus	IC50	=	2.0	nM	PMID[11101356]
NPT1864	Cell line	L5178Y	Mus musculus	IC50	=	2.4	nM	PMID[11101356]
NPT1864	Cell line	L5178Y	Mus musculus	IC50	=	140.0	nM	PMID[11101356]
NPT1864	Cell line	L5178Y	Mus musculus	IC50	=	150.0	nM	PMID[11101356]
NPT1864	Cell line	L5178Y	Mus musculus	IC50	=	130.0	nM	PMID[11101356]
NPT137	Cell line	L1210	Mus musculus	IC50	=	12.0	nM	PMID[8917645]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2.0	nM	PMID[8917645]
NPT1460	Cell line	L929	Mus musculus	IC50	=	7700.0	nM	PMID[8917645]
NPT137	Cell line	L1210	Mus musculus	IC50	=	45.0	nM	PMID[11728193]
NPT137	Cell line	L1210	Mus musculus	IC50	=	23.0	nM	PMID[11728193]
NPT137	Cell line	L1210	Mus musculus	IC50	=	4.1	nM	PMID[11728193]
NPT137	Cell line	L1210	Mus musculus	IC50	=	0.64	nM	PMID[11728193]
NPT1179	Cell line	MKN-28	Homo sapiens	IC50	=	120.0	nM	DOI[10.1016/0960-894X(96)00339-3]
NPT1097	Cell line	MKN-45	Homo sapiens	IC50	=	3500.0	nM	DOI[10.1016/0960-894X(96)00339-3]
NPT3850	Cell line	KKLS	n.a.	IC50	=	760.0	nM	DOI[10.1016/0960-894X(96)00339-3]
NPT3851	Cell line	AZ-521 cell line	n.a.	IC50	=	50.0	nM	DOI[10.1016/0960-894X(96)00339-3]
NPT2477	Cell line	NUGC-3	Homo sapiens	IC50	=	15.0	nM	DOI[10.1016/0960-894X(96)00339-3]
NPT3852	Cell line	COLO 320DM	Homo sapiens	IC50	=	650.0	nM	DOI[10.1016/0960-894X(96)00339-3]
NPT2338	Cell line	SW48	Homo sapiens	IC50	=	130.0	nM	DOI[10.1016/0960-894X(96)00339-3]
NPT3853	Cell line	SNU-	n.a.	IC50	=	3.3	nM	DOI[10.1016/0960-894X(96)00339-3]
NPT579	Cell line	DLD-1	Homo sapiens	IC50	=	92.0	nM	DOI[10.1016/0960-894X(96)00339-3]
NPT148	Cell line	HCT-15	Homo sapiens	IC50	=	49.0	nM	DOI[10.1016/0960-894X(96)00339-3]
NPT81	Cell line	A549	Homo sapiens	IC50	=	1000.0	nM	DOI[10.1016/0960-894X(96)00339-3]
NPT461	Cell line	PANC-1	Homo sapiens	IC50	>	40000.0	nM	DOI[10.1016/0960-894X(96)00339-3]
NPT550	Cell line	T-24	Homo sapiens	IC50	=	120.0	nM	DOI[10.1016/0960-894X(96)00339-3]
NPT453	Cell line	HT-1080	Homo sapiens	IC50	=	120.0	nM	DOI[10.1016/0960-894X(96)00339-3]
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	=	2.0	nM	PMID[11597404]
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	=	0.6	nM	PMID[11597404]
NPT137	Cell line	L1210	Mus musculus	IC50	<	20.0	nM	PMID[11909716]
NPT1460	Cell line	L929	Mus musculus	IC50	>	25000.0	nM	PMID[11909716]
NPT165	Cell line	HeLa	Homo sapiens	IC50	>	25000.0	nM	PMID[11909716]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	500.0	nM	PMID[11909716]
NPT137	Cell line	L1210	Mus musculus	IC50	=	0.5	nM	PMID[6228661]
NPT1756	Cell line	PRK	n.a.	IC50	=	1.0	ug.mL-1	PMID[6267280]
NPT1756	Cell line	PRK	n.a.	IC50	>	400.0	ug.mL-1	PMID[6267280]
NPT1756	Cell line	PRK	n.a.	IC50	=	10.0	ug.mL-1	PMID[6267280]
NPT1864	Cell line	L5178Y	Mus musculus	IC50	=	0.76	nM	PMID[6779007]
NPT3869	Cell line	C170	n.a.	IC50	=	0.1	ug.mL-1	PMID[8496926]
NPT3869	Cell line	C170	n.a.	IC50	=	400.0	nM	PMID[8496926]
NPT3870	Cell line	791T cell line	n.a.	IC50	=	0.8	ug.mL-1	PMID[8496926]
NPT3870	Cell line	791T cell line	n.a.	IC50	=	3200.0	nM	PMID[8496926]
NPT550	Cell line	T-24	Homo sapiens	IC50	=	1.0	ug.mL-1	PMID[8496926]
NPT550	Cell line	T-24	Homo sapiens	IC50	=	4100.0	nM	PMID[8496926]
NPT137	Cell line	L1210	Mus musculus	IC50	=	0.0003	ug.mL-1	PMID[11123990]
NPT1759	Cell line	FM3A	Mus musculus	IC50	=	0.0008	ug.mL-1	PMID[11123990]
NPT112	Cell line	MOLT-4	Homo sapiens	IC50	=	2.6	ug.mL-1	PMID[11123990]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	0.0003	ug.mL-1	PMID[11123990]
NPT1864	Cell line	L5178Y	Mus musculus	IC50	=	5000.0	nM	PMID[8246229]
NPT1864	Cell line	L5178Y	Mus musculus	IC50	=	2000.0	nM	PMID[8246229]
NPT1864	Cell line	L5178Y	Mus musculus	IC50	=	4000.0	nM	PMID[8246229]
NPT886	Cell line	NIH3T3	Mus musculus	IC50	=	150000.0	nM	PMID[8246229]
NPT886	Cell line	NIH3T3	Mus musculus	IC50	=	60000.0	nM	PMID[8246229]
NPT886	Cell line	NIH3T3	Mus musculus	IC50	=	250000.0	nM	PMID[8246229]
NPT1864	Cell line	L5178Y	Mus musculus	IC50	=	25.0	nM	PMID[8246229]
NPT1864	Cell line	L5178Y	Mus musculus	IC50	=	20.0	nM	PMID[8246229]
NPT1864	Cell line	L5178Y	Mus musculus	IC50	=	9.0	nM	PMID[8246229]
NPT1864	Cell line	L5178Y	Mus musculus	IC50	=	15.0	nM	PMID[8246229]
NPT886	Cell line	NIH3T3	Mus musculus	IC50	=	1000.0	nM	PMID[8246229]
NPT886	Cell line	NIH3T3	Mus musculus	IC50	=	600.0	nM	PMID[8246229]
NPT886	Cell line	NIH3T3	Mus musculus	IC50	=	3200.0	nM	PMID[8246229]
NPT886	Cell line	NIH3T3	Mus musculus	IC50	=	500.0	nM	PMID[8246229]
NPT3874	Cell line	TSU	Homo sapiens	IC50	=	58.0	nM	PMID[12161157]
NPT858	Cell line	LNCaP	Homo sapiens	IC50	=	69.2	nM	PMID[12161157]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	290.0	nM	PMID[17804231]
NPT453	Cell line	HT-1080	Homo sapiens	IC50	=	180.0	nM	PMID[17804231]
NPT137	Cell line	L1210	Mus musculus	IC50	=	12.0	nM	PMID[17997319]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	12.0	nM	PMID[17997319]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	17.0	nM	PMID[17997319]
NPT137	Cell line	L1210	Mus musculus	IC50	=	12.0	nM	PMID[18078757]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	12.0	nM	PMID[18078757]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	17.0	nM	PMID[18078757]
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	=	6.31	nM	PMID[19744858]
NPT396	Cell line	T47D	Homo sapiens	GI50	=	1258.93	nM	PMID[19744858]
NPT457	Cell line	BT-549	Homo sapiens	GI50	=	1000.0	nM	PMID[19744858]
NPT367	Cell line	MDA-N	Homo sapiens	GI50	=	1258.93	nM	PMID[19744858]
NPT400	Cell line	MDA-MB-435	Homo sapiens	GI50	=	3162.28	nM	PMID[19744858]
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	=	3981.07	nM	PMID[19744858]
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	=	1258.93	nM	PMID[19744858]
NPT83	Cell line	MCF7	Homo sapiens	GI50	=	6.31	nM	PMID[19744858]
NPT90	Cell line	DU-145	Homo sapiens	GI50	=	251.19	nM	PMID[19744858]
NPT306	Cell line	PC-3	Homo sapiens	GI50	=	316.23	nM	PMID[19744858]
NPT371	Cell line	UO-31	Homo sapiens	GI50	=	125.89	nM	PMID[19744858]
NPT384	Cell line	TK-10	Homo sapiens	GI50	=	5011.87	nM	PMID[19744858]
NPT368	Cell line	SN12C	Homo sapiens	GI50	=	199.53	nM	PMID[19744858]
NPT406	Cell line	RXF 393	Homo sapiens	GI50	=	3981.07	nM	PMID[19744858]
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	=	31.62	nM	PMID[19744858]
NPT369	Cell line	ACHN	Homo sapiens	GI50	=	31.62	nM	PMID[19744858]
NPT376	Cell line	A498	Homo sapiens	GI50	=	1258.93	nM	PMID[19744858]
NPT401	Cell line	786-0	Homo sapiens	GI50	=	100.0	nM	PMID[19744858]
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	=	1995.26	nM	PMID[19744858]
NPT381	Cell line	OVCAR-8	Homo sapiens	GI50	=	125.89	nM	PMID[19744858]
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	=	6309.57	nM	PMID[19744858]
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	=	10000.0	nM	PMID[19744858]
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	=	2511.89	nM	PMID[19744858]
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	=	2511.89	nM	PMID[19744858]
NPT398	Cell line	UACC-62	Homo sapiens	GI50	=	39.81	nM	PMID[19744858]
NPT403	Cell line	UACC-257	Homo sapiens	GI50	=	3162.28	nM	PMID[19744858]
NPT373	Cell line	SK-MEL-5	Homo sapiens	GI50	=	199.53	nM	PMID[19744858]
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	=	1995.26	nM	PMID[19744858]
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	=	10000.0	nM	PMID[19744858]
NPT387	Cell line	M14	Homo sapiens	GI50	=	158.49	nM	PMID[19744858]
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	=	7943.28	nM	PMID[19744858]
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	=	25.12	nM	PMID[19744858]
NPT380	Cell line	U-251	Homo sapiens	GI50	=	125.89	nM	PMID[19744858]
NPT392	Cell line	SNB-75	Homo sapiens	GI50	=	199.53	nM	PMID[19744858]
NPT383	Cell line	SNB-19	Homo sapiens	GI50	=	1995.26	nM	PMID[19744858]
NPT374	Cell line	SF-539	Homo sapiens	GI50	=	3.981	nM	PMID[19744858]
NPT399	Cell line	SF-295	Homo sapiens	GI50	=	39.81	nM	PMID[19744858]
NPT395	Cell line	SF-268	Homo sapiens	GI50	=	12.59	nM	PMID[19744858]
NPT323	Cell line	SW-620	Homo sapiens	GI50	=	10000.0	nM	PMID[19744858]
NPT386	Cell line	KM12	Homo sapiens	GI50	=	6309.57	nM	PMID[19744858]
NPT139	Cell line	HT-29	Homo sapiens	GI50	=	2511.89	nM	PMID[19744858]
NPT148	Cell line	HCT-15	Homo sapiens	GI50	=	1995.26	nM	PMID[19744858]
NPT393	Cell line	HCT-116	Homo sapiens	GI50	=	125.89	nM	PMID[19744858]
NPT391	Cell line	HCC 2998	Homo sapiens	GI50	=	1.0	nM	PMID[19744858]
NPT407	Cell line	COLO 205	Homo sapiens	GI50	=	1584.89	nM	PMID[19744858]
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	=	2511.89	nM	PMID[19744858]
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	=	1.995	nM	PMID[19744858]
NPT388	Cell line	NCI-H322M	Homo sapiens	GI50	=	501.19	nM	PMID[19744858]
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	=	501.19	nM	PMID[19744858]
NPT405	Cell line	NCI-H226	Homo sapiens	GI50	=	10000.0	nM	PMID[19744858]
NPT372	Cell line	HOP-92	Homo sapiens	GI50	=	794.33	nM	PMID[19744858]
NPT379	Cell line	HOP-62	Homo sapiens	GI50	=	25.12	nM	PMID[19744858]
NPT394	Cell line	EKVX	Homo sapiens	GI50	=	10000.0	nM	PMID[19744858]
NPT81	Cell line	A549	Homo sapiens	GI50	=	12.59	nM	PMID[19744858]
NPT385	Cell line	SR	Homo sapiens	GI50	=	12.59	nM	PMID[19744858]
NPT112	Cell line	MOLT-4	Homo sapiens	GI50	=	39.81	nM	PMID[19744858]
NPT111	Cell line	K562	Homo sapiens	GI50	=	794.33	nM	PMID[19744858]
NPT116	Cell line	HL-60	Homo sapiens	GI50	=	199.53	nM	PMID[19744858]
NPT81	Cell line	A549	Homo sapiens	EC50	=	9740.0	nM	PMID[19917528]
NPT65	Cell line	HepG2	Homo sapiens	EC50	=	18840.0	nM	PMID[19917528]
NPT165	Cell line	HeLa	Homo sapiens	EC50	=	10260.0	nM	PMID[19917528]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	210.0	nM	PMID[20363130]
NPT306	Cell line	PC-3	Homo sapiens	GI	=	40.7	uM	PMID[20732810]
NPT369	Cell line	ACHN	Homo sapiens	GI	=	25.8	uM	PMID[20732810]
NPT306	Cell line	PC-3	Homo sapiens	GI50	=	4970.0	nM	PMID[20732810]
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	=	160.0	nM	PMID[20732810]
NPT369	Cell line	ACHN	Homo sapiens	GI50	=	2100.0	nM	PMID[20732810]
NPT137	Cell line	L1210	Mus musculus	IC50	=	100000.0	nM	PMID[21330014]
NPT137	Cell line	L1210	Mus musculus	IC50	=	5.1	nM	PMID[21330014]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2.3	nM	PMID[21330014]
NPT137	Cell line	L1210	Mus musculus	IC50	=	0.63	nM	PMID[21330014]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	8500.0	nM	PMID[21330014]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	21.0	nM	PMID[21330014]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	61.0	nM	PMID[21330014]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	110.0	nM	PMID[21330014]
NPT137	Cell line	L1210	Mus musculus	IC50	=	1.1	nM	PMID[21330014]
NPT1759	Cell line	FM3A	Mus musculus	IC50	=	9.4	nM	PMID[21330014]
NPT113	Cell line	RAW264.7	Mus musculus	IC50	=	30000.0	nM	PMID[21536448]
NPT81	Cell line	A549	Homo sapiens	IC50	=	47.0	nM	PMID[22248856]
NPT179	Cell line	A2780	Homo sapiens	IC50	=	26.0	nM	PMID[22738636]
NPT81	Cell line	A549	Homo sapiens	IC50	=	12.4	nM	PMID[22847019]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Ratio IC50	=	20.0	n.a.	PMID[21892829]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	800.0	nM	PMID[21892829]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	1360.0	nM	PMID[21892829]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2500.0	nM	PMID[21892829]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	40.0	nM	PMID[21892829]
NPT137	Cell line	L1210	Mus musculus	Ratio IC50	=	378.0	n.a.	PMID[21892829]
NPT137	Cell line	L1210	Mus musculus	IC50	=	340.0	nM	PMID[21892829]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Ratio IC50	=	30.0	n.a.	PMID[21892829]
NPT165	Cell line	HeLa	Homo sapiens	Ratio IC50	=	10.0	n.a.	PMID[21892829]
NPT165	Cell line	HeLa	Homo sapiens	Ratio IC50	=	30.0	n.a.	PMID[21892829]
NPT137	Cell line	L1210	Mus musculus	Ratio IC50	=	30.0	n.a.	PMID[21892829]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	1400.0	nM	PMID[21892829]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	50.0	nM	PMID[21892829]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	3000.0	nM	PMID[21892829]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	22.0	nM	PMID[21892829]
NPT137	Cell line	L1210	Mus musculus	IC50	=	3000.0	nM	PMID[21892829]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	12190.0	nM	PMID[23867603]
NPT91	Cell line	KB	Homo sapiens	IC50	=	8690.0	nM	PMID[23867603]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	6500.0	nM	PMID[23867603]
NPT189	Cell line	Vero	Chlorocebus aethiops	Inhibition	=	100.0	%	PMID[563459]
NPT3891	Cell line	S180	Mus musculus	Inhibition	=	100.0	%	PMID[563459]
NPT3891	Cell line	S180	Mus musculus	Inhibition	=	95.0	%	PMID[214555]
NPT114	Cell line	LoVo	Homo sapiens	IC50	=	19070.0	nM	PMID[25644674]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	115120.0	nM	PMID[25644674]
NPT2711	Cell line	BALB/3T3	Mus musculus	IC50	=	23900.0	nM	PMID[25644674]
NPT116	Cell line	HL-60	Homo sapiens	Ratio IC50	=	72.5	n.a.	PMID[25644674]
NPT114	Cell line	LoVo	Homo sapiens	Ratio IC50	=	0.87	n.a.	PMID[25644674]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	12190.0	nM	PMID[27073055]
NPT91	Cell line	KB	Homo sapiens	IC50	=	8690.0	nM	PMID[27073055]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	6500.0	nM	PMID[27073055]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	8910.0	nM	PMID[27073055]
NPT165	Cell line	HeLa	Homo sapiens	Ratio IC50	=	2.01	n.a.	PMID[27073055]
NPT83	Cell line	MCF7	Homo sapiens	Ratio IC50	=	1.07	n.a.	PMID[27073055]
NPT65	Cell line	HepG2	Homo sapiens	Ratio IC50	=	1.47	n.a.	PMID[27073055]
NPT3792	Cell line	143B	Homo sapiens	Ratio IC50	=	2.17	n.a.	PMID[27073055]
NPT3792	Cell line	143B	Homo sapiens	IC50	=	6020.0	nM	PMID[27073055]
NPT3792	Cell line	143B	Homo sapiens	IC50	=	14100.0	nM	PMID[27073055]
NPT4651	Cell line	Ramos	Homo sapiens	EC50	=	7.51	nM	PMID[27032331]
NPT81	Cell line	A549	Homo sapiens	EC50	=	60800.0	nM	PMID[27032331]
NPT15	Cell line	Jurkat	Homo sapiens	EC50	=	3.33	nM	PMID[27032331]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	5310.0	nM	PMID[26994842]
NPT396	Cell line	T47D	Homo sapiens	IC50	=	5610.0	nM	PMID[26994842]
NPT1125	Cell line	T98G	Homo sapiens	IC50	=	5570.0	nM	PMID[26994842]
NPT171	Cell line	MRC5	Homo sapiens	IC50	=	22460.0	nM	PMID[26994842]
NPT165	Cell line	HeLa	Homo sapiens	Ratio IC50	=	4.0	n.a.	PMID[26994842]
NPT492	Cell line	Caco-2	Homo sapiens	Ratio IC50	=	2.0	n.a.	PMID[26994842]
NPT171	Cell line	MRC5	Homo sapiens	Ratio IC50	=	4.0	n.a.	PMID[26994842]
NPT171	Cell line	MRC5	Homo sapiens	Ratio IC50	=	1.0	n.a.	PMID[26994842]
NPT171	Cell line	MRC5	Homo sapiens	Ratio IC50	=	2.0	n.a.	PMID[26994842]
NPT180	Cell line	HCT-8	Homo sapiens	EC50	=	15.0	nM	PMID[29469575]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	6500.0	nM	PMID[31400940]
NPT91	Cell line	KB	Homo sapiens	IC50	=	8690.0	nM	PMID[31400940]
NPT81	Cell line	A549	Homo sapiens	IC50	=	5910.0	nM	PMID[31400940]
NPT1535	Cell line	U-87 MG	Homo sapiens	IC50	=	6140.0	nM	PMID[31400940]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	8910.0	nM	PMID[31400940]
NPT3190	Cell line	NHDF	Homo sapiens	IC50	=	13050.0	nM	PMID[31400940]
NPT784	Cell line	MDA-MB-468	Homo sapiens	Ratio IC50	<	1.0	n.a.	PMID[30885680]
NPT784	Cell line	MDA-MB-468	Homo sapiens	IC50	=	45530.0	nM	PMID[30885680]
NPT784	Cell line	MDA-MB-468	Homo sapiens	IC50	=	27420.0	nM	PMID[30885680]
NPT323	Cell line	SW-620	Homo sapiens	IC50	=	960.0	nM	PMID[30885680]
NPT323	Cell line	SW-620	Homo sapiens	IC50	=	1480.0	nM	PMID[30885680]
NPT323	Cell line	SW-620	Homo sapiens	Ratio IC50	<	1.0	n.a.	PMID[30885680]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	6500.0	nM	PMID[27501415]
NPT91	Cell line	KB	Homo sapiens	IC50	=	8690.0	nM	PMID[27501415]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	12190.0	nM	PMID[27501415]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	8910.0	nM	PMID[27501415]
NPT3190	Cell line	NHDF	Homo sapiens	IC50	=	13050.0	nM	PMID[27501415]
NPT133	Cell line	ZR-75-1	Homo sapiens	GI50	=	30100000.0	nM	PMID[32882127]
NPT783	Cell line	MIA PaCa-2	Homo sapiens	GI50	=	27300000.0	nM	PMID[32882127]
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	=	35100000.0	nM	PMID[32882127]
NPT133	Cell line	ZR-75-1	Homo sapiens	Inhibition	=	36.1	%	PMID[32882127]
NPT783	Cell line	MIA PaCa-2	Homo sapiens	Inhibition	=	41.3	%	PMID[32882127]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Inhibition	=	36.9	%	PMID[32882127]
NPT83	Cell line	MCF7	Homo sapiens	IC50	>	100000.0	nM	PMID[34734726]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	46940.0	nM	PMID[34734726]
NPT81	Cell line	A549	Homo sapiens	IC50	>	100000.0	nM	PMID[34734726]
NPT81	Cell line	A549	Homo sapiens	IC50	=	5800.0	nM	PMID[34147747]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	38000.0	nM	PMID[34147747]
NPT3789	Cell line	KBALB cell line	n.a.	CC50	=	95000.0	nM	PMID[15027876]
NPT3790	Cell line	KBALB-STK	n.a.	CC50	=	100000.0	nM	PMID[15027876]
NPT3789	Cell line	KBALB cell line	n.a.	CC50	=	0.06	nM	PMID[12620076]
NPT3790	Cell line	KBALB-STK	n.a.	CC50	=	0.088	nM	PMID[12620076]
NPT3792	Cell line	143B	Homo sapiens	CC50	=	90000.0	nM	PMID[12620076]
NPT3792	Cell line	143B	Homo sapiens	CC50	=	100000.0	nM	PMID[12620076]
NPT137	Cell line	L1210	Mus musculus	ID50	=	0.0000043	M	PMID[3397995]
NPT137	Cell line	L1210	Mus musculus	ID50	=	0.001	ug ml-1	PMID[6092636]
NPT137	Cell line	L1210	Mus musculus	ID50	=	80.0	ug ml-1	PMID[6092636]
NPT137	Cell line	L1210	Mus musculus	ID50	=	0.003	ug ml-1	PMID[6092636]
NPT137	Cell line	L1210	Mus musculus	ID50	=	0.001	ug ml-1	PMID[6708047]
NPT137	Cell line	L1210	Mus musculus	ID50	=	1.75	ug ml-1	PMID[6708047]
NPT137	Cell line	L1210	Mus musculus	ID50	=	0.02	ug ml-1	PMID[6708047]
NPT137	Cell line	L1210	Mus musculus	ID50	=	34.0	ug ml-1	PMID[6708047]
NPT137	Cell line	L1210	Mus musculus	ID50	=	0.02	ug ml-1	PMID[3027328]
NPT137	Cell line	L1210	Mus musculus	ID50	=	1.8	ug ml-1	PMID[3027328]
NPT80	Cell line	Raji	Homo sapiens	ID50	=	1.55	ug ml-1	PMID[3027328]
NPT2615	Cell line	HEK-293T	Homo sapiens	CC50	=	8.4	nM	PMID[29469575]
NPT65	Cell line	HepG2	Homo sapiens	CC50	=	76000.0	nM	PMID[29469575]
NPT17749	Cell line	CEM-TK(+)	Homo sapiens	IC50	=	66300.0	nM	PMID[8917645]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	25.25	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.18	%	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]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[37329676]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Ratio	=	11.0	n.a.	PMID[6447210]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Ratio	=	18.0	n.a.	PMID[6447210]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Ratio	=	16.0	n.a.	PMID[6447210]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Ratio	=	8.0	n.a.	PMID[6447210]
NPT190	Organism	Human herpesvirus 1	Human herpesvirus 1	MIC50	=	6.0	ug.mL-1	PMID[3027328]
NPT190	Organism	Human herpesvirus 1	Human herpesvirus 1	MIC50	=	8.0	ug.mL-1	PMID[3027328]
NPT190	Organism	Human herpesvirus 1	Human herpesvirus 1	MIC50	=	4.0	ug.mL-1	PMID[3027328]
NPT1141	Organism	Human herpesvirus 2	Human herpesvirus 2	MIC50	=	8.0	ug.mL-1	PMID[3027328]
NPT1141	Organism	Human herpesvirus 2	Human herpesvirus 2	MIC50	=	150.0	ug.mL-1	PMID[3027328]
NPT1141	Organism	Human herpesvirus 2	Human herpesvirus 2	MIC50	=	10.0	ug.mL-1	PMID[3027328]
NPT334	Organism	Vaccinia virus	Vaccinia virus	MIC50	=	0.1	ug.mL-1	PMID[3027328]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	8100.0	nM	PMID[15837317]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	3981.07	nM	PMID[19744858]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	794.33	nM	PMID[19744858]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	32090.0	nM	PMID[19917528]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	14200.0	nM	PMID[21536448]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	2000.0	nM	PMID[21536448]
NPT190	Organism	Human herpesvirus 1	Human herpesvirus 1	Inhibition	=	84.3	%	PMID[563459]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Inhibition	=	88.0	%	PMID[214555]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	240.0	nM	PMID[25644674]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	17400.0	nM	PMID[25644674]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	16670.0	nM	PMID[25644674]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	140280.0	nM	PMID[25644674]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	23860.0	nM	PMID[25644674]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	86900.0	nM	PMID[27032331]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	18200.0	nM	PMID[27032331]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	12850.0	nM	PMID[26994842]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	23400.0	nM	PMID[26994842]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	10370.0	nM	PMID[26994842]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	0.003	ug.mL-1	PMID[27607900]
NPT29392	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	CC50	=	0.009	nM	PMID[12620076]
NPT334	Organism	Vaccinia virus	Vaccinia virus	ID50	=	4.0	10'-7M	PMID[195058]
NPT190	Organism	Human herpesvirus 1	Human herpesvirus 1	ID50	=	4.0	10'-7M	PMID[195058]
NPT190	Organism	Human herpesvirus 1	Human herpesvirus 1	ID50	=	1.6	10'-7M	PMID[195058]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1000.0	nM	PMID[17526755]
NPT3893	Organism	Streptococcus sp.	Streptococcus sp.	MIC	=	100.0	nM	PMID[17526755]
NPT3893	Organism	Streptococcus sp.	Streptococcus sp.	MIC	=	316.0	nM	PMID[17526755]
NPT3893	Organism	Streptococcus sp.	Streptococcus sp.	MIC	=	10000.0	nM	PMID[17526755]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	10.0	nM	PMID[17526755]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.16	nM	PMID[17526755]
NPT4352	Organism	Duck hepatitis B virus	Duck hepatitis B virus	Activity	=	0.0	%	PMID[20857959]
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	Activity	=	0.0	%	PMID[20857959]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	<=	16.0	nM	PMID[25644674]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	<=	16.0	nM	PMID[25644674]
NPT1022	Organism	Cryptosporidium parvum	Cryptosporidium parvum	EC50	=	5.0	nM	PMID[29469575]
NPT1022	Organism	Cryptosporidium parvum	Cryptosporidium parvum	EC50	=	9.6	nM	PMID[29469575]
NPT2	Others	Unspecified	n.a.	Ratio	=	3.33	n.a.	PMID[11597404]
NPT2	Others	Unspecified	n.a.	Ratio	=	1700.0	n.a.	PMID[6708047]
NPT2	Others	Unspecified	n.a.	Ratio	=	66.5	n.a.	PMID[6708047]
NPT2	Others	Unspecified	n.a.	Ratio	=	1750.0	n.a.	PMID[6708047]
NPT195	Organism	Vesicular stomatitis virus	Vesicular stomatitis virus	MIC50	>	200.0	ug.mL-1	PMID[3027328]
NPT27	Others	Unspecified	n.a.	IC50	=	0.0	nM	PMID[17341060]
NPT27	Others	Unspecified	n.a.	IC50	=	500000.0	nM	PMID[17804231]
NPT2	Others	Unspecified	n.a.	Ratio	=	5.0	n.a.	PMID[17325220]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	EC50	=	960.0	nM	PMID[17698618]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	EC50	=	1190.0	nM	PMID[17698618]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	EC50	=	1130.0	nM	PMID[17698618]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	EC50	=	910.0	nM	PMID[17698618]
NPT35	Others	n.a.	n.a.	Activity	=	15.0	%	PMID[21536448]
NPT27	Others	Unspecified	n.a.	IC50	=	4500.0	nM	PMID[22738636]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	10.0	n.a.	PMID[21892829]
NPT2	Others	Unspecified	n.a.	IC50	=	0.9	nM	PMID[21892829]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	Inhibition	=	96.0	%	PMID[214555]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	Inhibition	=	95.0	%	PMID[214555]
NPT2	Others	Unspecified	n.a.	Ki	=	1500.0	nM	PMID[214555]
NPT27	Others	Unspecified	n.a.	IC50	=	13050.0	nM	PMID[27073055]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.5	n.a.	PMID[27073055]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.01	n.a.	PMID[31400940]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.5	n.a.	PMID[31400940]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.21	n.a.	PMID[31400940]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.13	n.a.	PMID[31400940]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.47	n.a.	PMID[31400940]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.01	n.a.	PMID[27501415]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.5	n.a.	PMID[27501415]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.07	n.a.	PMID[27501415]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.47	n.a.	PMID[27501415]
NPT27	Others	Unspecified	n.a.	Activity	=	28.4	g	PMID[32882127]
NPT2	Others	Unspecified	n.a.	Ratio	=	1.0	n.a.	PMID[32882127]
NPT27	Others	Unspecified	n.a.	Activity	=	25.8	g	PMID[32882127]
NPT27	Others	Unspecified	n.a.	Activity	=	24.7	g	PMID[32882127]
NPT27	Others	Unspecified	n.a.	Ratio	=	0.5	n.a.	PMID[32882127]
NPT27	Others	Unspecified	n.a.	CC50	>	813000.0	nM	PMID[20857959]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT137	Cell line	L1210	Mus musculus	Survival	=	98.0	%	PMID[3397995]
NPT137	Cell line	L1210	Mus musculus	Survival	=	94.0	%	PMID[3397995]
NPT137	Cell line	L1210	Mus musculus	Survival	=	89.0	%	PMID[3397995]
NPT137	Cell line	L1210	Mus musculus	Survival	=	92.0	%	PMID[3397995]
NPT137	Cell line	L1210	Mus musculus	Survival	=	100.0	%	PMID[3397995]
NPT137	Cell line	L1210	Mus musculus	Survival	=	76.0	%	PMID[3397995]
NPT137	Cell line	L1210	Mus musculus	Survival	=	68.0	%	PMID[3397995]
NPT137	Cell line	L1210	Mus musculus	Survival	=	62.0	%	PMID[3397995]
NPT137	Cell line	L1210	Mus musculus	Survival	=	51.0	%	PMID[3397995]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	84.0	mg kg-1 day-1	PMID[2521251]
NPT605	Organism	Homo sapiens	Homo sapiens	ID50	=	0.004	ug ml-1	PMID[3027328]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Rattus norvegicus	LD50	=	215.0	mg/kg	ToxVal
-	Mus musculus	LD50	=	147.0	mg/kg	ToxVal

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 NPC478862 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	26172
0.1-0.2	23504
0.2-0.3	150
0.3-0.4	17
0.4-0.5	13
0.5-0.6	0
0.6-0.7	2
0.7-0.8	0
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
0.6111	Remote Similarity	NPC71339
0.6038	Remote Similarity	NPC106780

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC478862 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4972
0.1-0.2	4032
0.2-0.3	99
0.3-0.4	18
0.4-0.5	12
0.5-0.6	4
0.6-0.7	9
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	4

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD9546	Phase 2
1.0	High Similarity	NPD9556	Phase 4
1.0	High Similarity	NPD9560	Approved
1.0	High Similarity	NPD9561	Phase 4
0.6792	Remote Similarity	NPD9529	Phase 1
0.6604	Remote Similarity	NPD9562	Discovery
0.6538	Remote Similarity	NPD9559	Phase 2
0.6481	Remote Similarity	NPD241	Discontinued
0.6481	Remote Similarity	NPD9533	Phase 2
0.6154	Remote Similarity	NPD9558	Phase 3
0.6111	Remote Similarity	NPD280	Phase 4
0.6071	Remote Similarity	NPD170	Phase 4
0.6034	Remote Similarity	NPD501	Phase 2
0.5962	Remote Similarity	NPD9504	Phase 4
0.5893	Remote Similarity	NPD841	Phase 2
0.5652	Remote Similarity	NPD5789	Clinical (unspecified phase)
0.5439	Remote Similarity	NPD9573	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