NPASS Compound

Natural Product: NPC220547

Natural Product ID	NPC220547
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	SGDBTWWWUNNDEQ-LBPRGKRZSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	460612
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000265] Carboxylic acids and derivatives [CHEMONTID:0000013] Amino acids, peptides, and analogues [CHEMONTID:0000347] Amino acids and derivatives [CHEMONTID:0000060] Alpha amino acids and derivatives [CHEMONTID:0004321] Phenylalanine and derivatives

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 37 37 0 0 0 0 0 0 0 0999 V2000 -1.0805 -0.5612 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -0.7465 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 0.2068 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 1.3753 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 1.5827 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 0.6034 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 0.7613 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 0.2964 0.5061 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1153 0.3840 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7724 -0.5824 1.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8103 1.5294 0.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2196 -1.0202 0.8584 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 0.0048 -0.5019 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 -1.2402 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 -2.2236 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 -3.7183 -0.7959 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 1.0227 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 0.7762 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 0.5345 2.6033 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 -1.3367 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -1.6900 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 2.1769 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 2.5131 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 1.7539 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5602 0.0364 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 0.9754 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8325 1.5533 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 -1.7289 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5521 -1.0657 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 -1.0172 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 -1.7307 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 -2.4859 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 -1.9227 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 1.1079 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 2.0511 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 0.0577 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 1.7669 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 3 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 17 18 1 0 18 19 1 0 6 1 1 0 1 20 1 0 2 21 1 0 4 22 1 0 5 23 1 0 7 24 1 0 7 25 1 0 8 26 1 1 11 27 1 0 12 28 1 0 12 29 1 0 14 30 1 0 14 31 1 0 15 32 1 0 15 33 1 0 17 34 1 0 17 35 1 0 18 36 1 0 18 37 1 0 M END

Standard InCHIKey	SGDBTWWWUNNDEQ-LBPRGKRZSA-N
Standard InCHI	InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
SMILES	c1cc(ccc1C[C@@H](C(=O)O)N)N(CCCl)CCCl

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
NPO6969	Triphyophyllum peltatum	Species	Dioncophyllaceae	Eukaryota	n.a.	root	n.a.	DOI[10.1007/s004360050318]
NPO6969	Triphyophyllum peltatum	Species	Dioncophyllaceae	Eukaryota	n.a.	stem	n.a.	DOI[10.1007/s004360050318]
NPO6969	Triphyophyllum peltatum	Species	Dioncophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22019229]
NPO40018	Ancistrocladus ileboensis	Species	Ancistrocladaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28121440]
NPO40018	Ancistrocladus ileboensis	Species	Ancistrocladaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29043798]
NPO6969	Triphyophyllum peltatum	Species	Dioncophyllaceae	Eukaryota	n.a.	stem	n.a.	PMID[9371362]
NPO6969	Triphyophyllum peltatum	Species	Dioncophyllaceae	Eukaryota	n.a.	root	n.a.	PMID[9371362]
NPO6969	Triphyophyllum peltatum	Species	Dioncophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6969	Triphyophyllum peltatum	Species	Dioncophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6969	Triphyophyllum peltatum	Species	Dioncophyllaceae	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
Activity	16
Ki	2
IC50	271
AC50	31
IC80	3
Inhibition	9
Ratio	11
ED50	3
GI50	14
EC50	4
TGI	1
Ratio IC50	3
solubility	2
CC50	84
ID50	4
Survival	4
Mortality	4

Activity Type	# Activity
Individual protein	36
Cell line	296
Organism	20
No target	2
Unchecked	2
Nucleic acid	1
Nucleic-acid	2
Non-molecular	61
Others	45
Protein complex	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1152	Individual protein	L-type amino acid transporter 1	Rattus norvegicus	Ki	=	55000.0	nM	PMID[20466543]
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]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	=	20581.2	nM	PMID[37468498]
NPT2761	Individual protein	Phosphodiesterase 4A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	AC50	=	20004.6	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	=	24799.3	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	=	16941.4	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	=	13579.7	nM	PMID[37468498]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	=	11183.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	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]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	=	21907.4	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	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]
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	AC50	=	6817.3	nM	PMID[37468498]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	=	93750.0	nM	PMID[22961681]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT317	Nucleic acid	Nucleic Acid	n.a.	Activity	=	39.7	%	PMID[20181487]
NPT612	Individual protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT28098	Nucleic-acid	dsDNA	Homo sapiens	Activity	=	4.9	%	PMID[30247905]
NPT98	Individual protein	HERG	Homo sapiens	AC50	=	4800.0	nM	PMID[37468498]
NPT28500	Nucleic-acid	Salmon testes DNA	Oncorhynchus gorbuscha	Activity	n.a.	n.a.	n.a.	PMID[33226219]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
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
NPT76	Cell line	C6	Rattus norvegicus	IC50	=	11000.0	nM	PMID[9171882]
NPT76	Cell line	C6	Rattus norvegicus	IC50	=	74900.0	nM	PMID[9171882]
NPT6001	Cell line	RG2	Rattus norvegicus	IC50	=	15200.0	nM	PMID[9171882]
NPT2111	Cell line	SF-126	Homo sapiens	IC50	=	103000.0	nM	PMID[9171882]
NPT5637	Cell line	SF-188	Homo sapiens	IC50	=	35400.0	nM	PMID[9171882]
NPT6002	Cell line	D341 cell line	n.a.	IC50	=	12400.0	nM	PMID[9171882]
NPT6002	Cell line	D341 cell line	n.a.	IC50	=	52400.0	nM	PMID[9171882]
NPT1947	Cell line	D283 Med	n.a.	IC50	=	6800.0	nM	PMID[9171882]
NPT1947	Cell line	D283 Med	n.a.	IC50	=	16300.0	nM	PMID[9171882]
NPT1184	Cell line	Daoy	Homo sapiens	IC50	=	55400.0	nM	PMID[9171882]
NPT1184	Cell line	Daoy	Homo sapiens	IC50	=	140400.0	nM	PMID[9171882]
NPT5499	Cell line	H2981 cell line	n.a.	IC50	=	5000.0	nM	PMID[8464046]
NPT319	Cell line	B16	Mus musculus	IC50	=	2200.0	nM	PMID[11985479]
NPT3027	Cell line	MCF7S	Homo sapiens	IC50	=	300.0	nM	PMID[11985479]
NPT168	Cell line	P388	Mus musculus	IC50	=	220.0	nM	PMID[11170648]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[11170648]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[11170648]
NPT137	Cell line	L1210	Mus musculus	IC50	>	100000.0	nM	PMID[11170648]
NPT137	Cell line	L1210	Mus musculus	IC50	=	94600.0	nM	PMID[11170648]
NPT2246	Cell line	T-cells	n.a.	IC50	=	2200.0	nM	PMID[11170648]
NPT2246	Cell line	T-cells	n.a.	IC80	=	3.52	uM	PMID[11170648]
NPT2246	Cell line	T-cells	n.a.	Inhibition	=	85.1	%	PMID[11170648]
NPT2246	Cell line	T-cells	n.a.	Inhibition	=	17.3	%	PMID[11170648]
NPT168	Cell line	P388	Mus musculus	IC50	=	220.0	nM	PMID[12086496]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[12086496]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[12086496]
NPT137	Cell line	L1210	Mus musculus	IC50	>	100000.0	nM	PMID[12086496]
NPT137	Cell line	L1210	Mus musculus	IC50	=	94600.0	nM	PMID[12086496]
NPT111	Cell line	K562	Homo sapiens	IC50	=	35000.0	nM	PMID[8464041]
NPT137	Cell line	L1210	Mus musculus	IC50	=	1097.64	nM	PMID[15115402]
NPT137	Cell line	L1210	Mus musculus	IC50	=	5393.18	nM	PMID[15115402]
NPT137	Cell line	L1210	Mus musculus	Ratio	=	0.2	n.a.	PMID[15115402]
NPT168	Cell line	P388	Mus musculus	IC50	=	220.0	nM	PMID[9767639]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[9767639]
NPT137	Cell line	L1210	Mus musculus	ED50	=	0.15	ug ml-1	PMID[2299637]
NPT114	Cell line	LoVo	Homo sapiens	IC50	=	4090.0	nM	PMID[7996544]
NPT114	Cell line	LoVo	Homo sapiens	IC50	=	4900.0	nM	PMID[7996544]
NPT137	Cell line	L1210	Mus musculus	IC50	=	15330.0	nM	PMID[7996544]
NPT137	Cell line	L1210	Mus musculus	IC50	=	47010.0	nM	PMID[7996544]
NPT137	Cell line	L1210	Mus musculus	ED50	=	0.15	ug ml-1	PMID[2709380]
NPT137	Cell line	L1210	Mus musculus	IC50	=	980.5	nM	PMID[10937717]
NPT168	Cell line	P388	Mus musculus	IC50	=	220.0	nM	PMID[11052798]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[11052798]
NPT112	Cell line	MOLT-4	Homo sapiens	IC50	=	3240.0	nM	PMID[11052798]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[11052798]
NPT168	Cell line	P388	Mus musculus	IC50	=	220.0	nM	PMID[10212121]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[10212121]
NPT112	Cell line	MOLT-4	Homo sapiens	IC50	=	3240.0	nM	PMID[10212121]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[10212121]
NPT15	Cell line	Jurkat	Homo sapiens	IC50	=	2200.0	nM	PMID[10212121]
NPT15	Cell line	Jurkat	Homo sapiens	IC80	=	3.52	uM	PMID[10212121]
NPT15	Cell line	Jurkat	Homo sapiens	Inhibition	=	85.1	%	PMID[10212121]
NPT15	Cell line	Jurkat	Homo sapiens	Inhibition	=	30.5	%	PMID[10212121]
NPT168	Cell line	P388	Mus musculus	IC50	=	220.0	nM	PMID[9544201]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[9544201]
NPT3804	Cell line	Human Tumor Cell lines	n.a.	IC50	=	26300.0	nM	PMID[9544201]
NPT137	Cell line	L1210	Mus musculus	Ki	=	111600.0	nM	PMID[3820226]
NPT111	Cell line	K562	Homo sapiens	IC50	=	30000.0	nM	PMID[12781188]
NPT137	Cell line	L1210	Mus musculus	ED50	=	0.89	ug ml-1	PMID[11378380]
NPT111	Cell line	K562	Homo sapiens	IC50	=	30000.0	nM	PMID[15341486]
NPT76	Cell line	C6	Rattus norvegicus	IC50	=	12600.0	nM	PMID[16970409]
NPT3875	Cell line	Astrocytes	n.a.	IC50	=	34000.0	nM	PMID[16970409]
NPT407	Cell line	COLO 205	Homo sapiens	IC50	=	66100.0	nM	PMID[16996657]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	30200.0	nM	PMID[16996657]
NPT148	Cell line	HCT-15	Homo sapiens	IC50	=	36300.0	nM	PMID[16996657]
NPT386	Cell line	KM12	Homo sapiens	IC50	=	43700.0	nM	PMID[16996657]
NPT323	Cell line	SW-620	Homo sapiens	IC50	=	38900.0	nM	PMID[16996657]
NPT111	Cell line	K562	Homo sapiens	IC50	=	43700.0	nM	PMID[16996657]
NPT385	Cell line	SR	Homo sapiens	IC50	=	1860.0	nM	PMID[16996657]
NPT391	Cell line	HCC 2998	Homo sapiens	IC50	=	41700.0	nM	PMID[16996657]
NPT793	Cell line	MOLT-3	Homo sapiens	IC50	=	300.0	nM	PMID[17416532]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[17562365]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[17562365]
NPT65	Cell line	HepG2	Homo sapiens	GI50	=	17000.0	nM	PMID[18068362]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	11400.0	nM	PMID[17614164]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[17692998]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[17692998]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[18397829]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[18397829]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	6170.0	nM	PMID[18397829]
NPT111	Cell line	K562	Homo sapiens	IC50	=	43700.0	nM	PMID[18397829]
NPT385	Cell line	SR	Homo sapiens	IC50	=	1860.0	nM	PMID[18397829]
NPT389	Cell line	RPMI-8226	Homo sapiens	IC50	=	66100.0	nM	PMID[18397829]
NPT4608	Cell line	RT-4	Homo sapiens	IC50	=	14250.0	nM	PMID[18187237]
NPT2357	Cell line	RT-112	Homo sapiens	IC50	=	4690.0	nM	PMID[18187237]
NPT2295	Cell line	5637	Homo sapiens	IC50	=	310.0	nM	PMID[18187237]
NPT2396	Cell line	KYSE-510	Homo sapiens	IC50	=	8180.0	nM	PMID[18187237]
NPT2444	Cell line	YAPC	Homo sapiens	IC50	=	5950.0	nM	PMID[18187237]
NPT3123	Cell line	DAN-G	Homo sapiens	IC50	=	2650.0	nM	PMID[18187237]
NPT6436	Cell line	SISO	Homo sapiens	IC50	=	1000.0	nM	PMID[18187237]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	3710.0	nM	PMID[18187237]
NPT2331	Cell line	A-427	Homo sapiens	IC50	=	5130.0	nM	PMID[18187237]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[18468733]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[18468733]
NPT81	Cell line	A549	Homo sapiens	IC50	=	50000.0	nM	PMID[19046794]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	70000.0	nM	PMID[19046794]
NPT146	Cell line	SK-OV-3	Homo sapiens	IC50	=	60000.0	nM	PMID[19046794]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[19427790]
NPT2410	Cell line	NCI-H1299	Homo sapiens	Activity	=	47.3	%	PMID[18450456]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[18450457]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[18450457]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[19819135]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[19819135]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2100.0	nM	PMID[20149656]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2500.0	nM	PMID[20149656]
NPT146	Cell line	SK-OV-3	Homo sapiens	IC50	=	60000.0	nM	PMID[19969398]
NPT81	Cell line	A549	Homo sapiens	IC50	=	50000.0	nM	PMID[19969398]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[20378350]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[20378350]
NPT81	Cell line	A549	Homo sapiens	IC50	=	50000.0	nM	PMID[21035234]
NPT3877	Cell line	NSCLC	Homo sapiens	GI50	=	6760.83	nM	PMID[21122952]
NPT137	Cell line	L1210	Mus musculus	IC50	=	8600.0	nM	PMID[21146985]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	1900.0	nM	PMID[21146985]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[21449610]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[21449610]
NPT407	Cell line	COLO 205	Homo sapiens	IC50	=	66100.0	nM	PMID[21449610]
NPT391	Cell line	HCC 2998	Homo sapiens	IC50	=	41700.0	nM	PMID[21449610]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	30200.0	nM	PMID[21449610]
NPT148	Cell line	HCT-15	Homo sapiens	IC50	=	36300.0	nM	PMID[21449610]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	46800.0	nM	PMID[21449610]
NPT386	Cell line	KM12	Homo sapiens	IC50	=	43700.0	nM	PMID[21449610]
NPT323	Cell line	SW-620	Homo sapiens	IC50	=	38900.0	nM	PMID[21449610]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	6170.0	nM	PMID[21449610]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	2040.0	nM	PMID[21449610]
NPT111	Cell line	K562	Homo sapiens	IC50	=	43700.0	nM	PMID[21449610]
NPT389	Cell line	RPMI-8226	Homo sapiens	IC50	=	66100.0	nM	PMID[21449610]
NPT116	Cell line	HL-60	Homo sapiens	Ratio	=	150.0	n.a.	PMID[21449610]
NPT924	Cell line	HSC-2	Homo sapiens	Ratio	=	24.1	n.a.	PMID[21449610]
NPT2385	Cell line	HSC-3	Homo sapiens	Ratio	=	8.4	n.a.	PMID[21449610]
NPT2394	Cell line	HSC-4	Homo sapiens	Ratio	=	6.6	n.a.	PMID[21449610]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[21680064]
NPT112	Cell line	MOLT-4	Homo sapiens	IC50	=	3240.0	nM	PMID[21680064]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[21680064]
NPT927	Cell line	PBMC	Homo sapiens	EC50	=	3000.0	nM	PMID[22019229]
NPT924	Cell line	HSC-2	Homo sapiens	Ratio	=	24.1	n.a.	PMID[22409967]
NPT2385	Cell line	HSC-3	Homo sapiens	Ratio	=	8.4	n.a.	PMID[22409967]
NPT2394	Cell line	HSC-4	Homo sapiens	Ratio	=	6.56	n.a.	PMID[22409967]
NPT116	Cell line	HL-60	Homo sapiens	Ratio	=	150.0	n.a.	PMID[22409967]
NPT407	Cell line	COLO 205	Homo sapiens	IC50	=	66100.0	nM	PMID[22409967]
NPT391	Cell line	HCC 2998	Homo sapiens	IC50	=	41700.0	nM	PMID[22409967]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	30200.0	nM	PMID[22409967]
NPT148	Cell line	HCT-15	Homo sapiens	IC50	=	36300.0	nM	PMID[22409967]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	46800.0	nM	PMID[22409967]
NPT386	Cell line	KM12	Homo sapiens	IC50	=	43700.0	nM	PMID[22409967]
NPT323	Cell line	SW-620	Homo sapiens	IC50	=	38900.0	nM	PMID[22409967]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	2040.0	nM	PMID[22409967]
NPT111	Cell line	K562	Homo sapiens	IC50	=	43700.0	nM	PMID[22409967]
NPT389	Cell line	RPMI-8226	Homo sapiens	IC50	=	66100.0	nM	PMID[22409967]
NPT519	Cell line	SH-SY5Y	Homo sapiens	IC50	=	5500.0	nM	PMID[22633834]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	23990.0	nM	PMID[22633834]
NPT515	Cell line	SGC-7901	Homo sapiens	IC50	=	50960.0	nM	PMID[22633834]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	96310.0	nM	PMID[22633834]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	20900.0	nM	PMID[22633834]
NPT380	Cell line	U-251	Homo sapiens	IC50	=	3000.0	nM	PMID[24900418]
NPT81	Cell line	A549	Homo sapiens	IC50	=	3000.0	nM	PMID[24900418]
NPT461	Cell line	PANC-1	Homo sapiens	IC50	=	3000.0	nM	PMID[24900418]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	3000.0	nM	PMID[24900418]
NPT579	Cell line	DLD-1	Homo sapiens	IC50	=	3000.0	nM	PMID[24900418]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	3000.0	nM	PMID[24900418]
NPT333	Cell line	CEM	Homo sapiens	IC50	=	2500.0	nM	DOI[10.1007/s00044-010-9458-3]
NPT112	Cell line	MOLT-4	Homo sapiens	IC50	=	3200.0	nM	DOI[10.1007/s00044-010-9458-3]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2100.0	nM	DOI[10.1007/s00044-010-9458-3]
NPT333	Cell line	CEM	Homo sapiens	IC50	=	2.5	ug.mL-1	DOI[10.1007/s00044-010-9484-1]
NPT112	Cell line	MOLT-4	Homo sapiens	IC50	=	3.2	ug.mL-1	DOI[10.1007/s00044-010-9484-1]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2.1	ug.mL-1	DOI[10.1007/s00044-010-9484-1]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	2100.0	nM	PMID[32214762]
NPT333	Cell line	CEM	Homo sapiens	IC50	=	2200.0	nM	PMID[32214762]
NPT137	Cell line	L1210	Mus musculus	IC50	=	3200.0	nM	PMID[32214762]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	1900.0	nM	PMID[23537942]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	3500.0	nM	PMID[23537942]
NPT1759	Cell line	FM3A	Mus musculus	IC50	=	3600.0	nM	PMID[23537942]
NPT137	Cell line	L1210	Mus musculus	IC50	=	8600.0	nM	PMID[23537942]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	3710.0	nM	DOI[10.1039/C3MD00252G]
NPT3123	Cell line	DAN-G	Homo sapiens	IC50	=	2650.0	nM	DOI[10.1039/C3MD00252G]
NPT2295	Cell line	5637	Homo sapiens	IC50	=	1320.0	nM	DOI[10.1039/C3MD00252G]
NPT1490	Cell line	Ehrlich	Mus musculus	Activity	=	0.1	ml	PMID[592322]
NPT1490	Cell line	Ehrlich	Mus musculus	Inhibition	=	99.0	%	PMID[592322]
NPT1490	Cell line	Ehrlich	Mus musculus	Activity	=	3.0	%	PMID[592323]
NPT1490	Cell line	Ehrlich	Mus musculus	Activity	=	0.1	ml	PMID[592323]
NPT1490	Cell line	Ehrlich	Mus musculus	TGI	=	99.0	%	PMID[592323]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	19580.0	nM	PMID[25050168]
NPT111	Cell line	K562	Homo sapiens	IC50	=	33370.0	nM	PMID[25050168]
NPT3140	Cell line	MGC-803	Homo sapiens	IC50	=	36880.0	nM	PMID[25050168]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[25064346]
NPT333	Cell line	CEM	Homo sapiens	IC50	=	1400.0	nM	PMID[25064346]
NPT333	Cell line	CEM	Homo sapiens	IC50	=	1440.0	nM	PMID[24657568]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	1700.0	nM	PMID[24657568]
NPT137	Cell line	L1210	Mus musculus	IC50	=	4850.0	nM	PMID[24657568]
NPT407	Cell line	COLO 205	Homo sapiens	IC50	=	32400.0	nM	PMID[24657568]
NPT391	Cell line	HCC 2998	Homo sapiens	IC50	=	52500.0	nM	PMID[24657568]
NPT386	Cell line	KM12	Homo sapiens	IC50	=	57500.0	nM	PMID[24657568]
NPT323	Cell line	SW-620	Homo sapiens	IC50	=	26900.0	nM	PMID[24657568]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	380.0	nM	PMID[24657568]
NPT111	Cell line	K562	Homo sapiens	IC50	=	195000.0	nM	PMID[24657568]
NPT385	Cell line	SR	Homo sapiens	IC50	=	3240.0	nM	PMID[24657568]
NPT333	Cell line	CEM	Homo sapiens	IC50	=	2600.0	nM	PMID[25577711]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	2700.0	nM	PMID[25577711]
NPT137	Cell line	L1210	Mus musculus	IC50	=	5800.0	nM	PMID[25577711]
NPT137	Cell line	L1210	Mus musculus	IC50	=	8600.0	nM	PMID[26141911]
NPT1759	Cell line	FM3A	Mus musculus	IC50	=	3600.0	nM	PMID[26141911]
NPT333	Cell line	CEM	Homo sapiens	IC50	=	3500.0	nM	PMID[26141911]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	1900.0	nM	PMID[26141911]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	0.41	ug.mL-1	PMID[26299348]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[26727215]
NPT333	Cell line	CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[26727215]
NPT333	Cell line	CEM	Homo sapiens	IC50	=	1740.0	nM	PMID[27073056]
NPT137	Cell line	L1210	Mus musculus	IC50	=	5940.0	nM	PMID[27073056]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[28238612]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[28238612]
NPT927	Cell line	PBMC	Homo sapiens	EC50	=	3000.0	nM	PMID[28121440]
NPT517	Cell line	Panel NCI-60 (60 carcinoma cell lines)	Homo sapiens	GI50	=	29000.0	nM	PMID[29870668]
NPT784	Cell line	MDA-MB-468	Homo sapiens	IC50	=	48700.0	nM	PMID[30247905]
NPT784	Cell line	MDA-MB-468	Homo sapiens	Ratio IC50	=	1.2	n.a.	PMID[30885680]
NPT784	Cell line	MDA-MB-468	Homo sapiens	IC50	=	810.0	nM	PMID[30885680]
NPT784	Cell line	MDA-MB-468	Homo sapiens	IC50	=	1000.0	nM	PMID[30885680]
NPT323	Cell line	SW-620	Homo sapiens	IC50	=	1810.0	nM	PMID[30885680]
NPT323	Cell line	SW-620	Homo sapiens	IC50	=	1220.0	nM	PMID[30885680]
NPT323	Cell line	SW-620	Homo sapiens	Ratio IC50	=	1.5	n.a.	PMID[30885680]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	61000.0	nM	PMID[32631569]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	88900.0	nM	PMID[32631569]
NPT369	Cell line	ACHN	Homo sapiens	IC50	=	52100.0	nM	PMID[28388522]
NPT111	Cell line	K562	Homo sapiens	IC50	=	65660.0	nM	PMID[35665692]
NPT384	Cell line	TK-10	Homo sapiens	IC50	=	54500.0	nM	PMID[28388522]
NPT784	Cell line	MDA-MB-468	Homo sapiens	IC50	=	48700.0	nM	PMID[28388522]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	77000.0	nM	PMID[35665692]
NPT371	Cell line	UO-31	Homo sapiens	IC50	=	42900.0	nM	PMID[28388522]
NPT1045	Cell line	U2OS	Homo sapiens	IC50	=	680.0	nM	PMID[35665692]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	>	20000.0	nM	PMID[34365102]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	8480.0	nM	PMID[34365102]
NPT168	Cell line	P388	Mus musculus	IC50	=	220.0	nM	PMID[30114660]
NPT376	Cell line	A498	Homo sapiens	IC50	=	135000.0	nM	PMID[28388522]
NPT401	Cell line	786-0	Homo sapiens	IC50	=	19200.0	nM	PMID[28388522]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Inhibition	=	40.0	%	PMID[35665692]
NPT137	Cell line	L1210	Mus musculus	IC50	=	2130.0	nM	PMID[30114660]
NPT2405	Cell line	SAOS-2	Homo sapiens	IC50	=	680.0	nM	PMID[35665692]
NPT83	Cell line	MCF7	Homo sapiens	IC50	>	20000.0	nM	PMID[35665692]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2470.0	nM	PMID[30114660]
NPT368	Cell line	SN12C	Homo sapiens	IC50	=	71000.0	nM	PMID[28388522]
NPT2257	Cell line	MCF-10A	Homo sapiens	IC50	>	40000.0	nM	PMID[34365102]
NPT165	Cell line	HeLa	Homo sapiens	ID50	=	0.00000177	M	PMID[2590277]
NPT1171	Cell line	HEp-2	Homo sapiens	ID50	=	0.00000098	M	PMID[2590277]
NPT137	Cell line	L1210	Mus musculus	ID50	=	0.0000017	M	PMID[2590277]
NPT5630	Cell line	L1210/LPAM	Mus musculus	ID50	=	0.0000131	M	PMID[2590277]
NPT2394	Cell line	HSC-4	Homo sapiens	CC50	=	81000.0	nM	PMID[17383883]
NPT924	Cell line	HSC-2	Homo sapiens	CC50	=	35000.0	nM	PMID[17383883]
NPT2385	Cell line	HSC-3	Homo sapiens	CC50	=	115000.0	nM	PMID[17383883]
NPT116	Cell line	HL-60	Homo sapiens	CC50	=	6000.0	nM	PMID[17383883]
NPT924	Cell line	HSC-2	Homo sapiens	CC50	=	28000.0	nM	PMID[17692998]
NPT2385	Cell line	HSC-3	Homo sapiens	CC50	=	121000.0	nM	PMID[17692998]
NPT2394	Cell line	HSC-4	Homo sapiens	CC50	=	115000.0	nM	PMID[17692998]
NPT116	Cell line	HL-60	Homo sapiens	CC50	=	2900.0	nM	PMID[17692998]
NPT116	Cell line	HL-60	Homo sapiens	CC50	=	6000.0	nM	PMID[18397829]
NPT924	Cell line	HSC-2	Homo sapiens	CC50	=	35000.0	nM	PMID[18397829]
NPT2394	Cell line	HSC-4	Homo sapiens	CC50	=	81000.0	nM	PMID[18397829]
NPT924	Cell line	HSC-2	Homo sapiens	CC50	=	35000.0	nM	PMID[17499885]
NPT2394	Cell line	HSC-4	Homo sapiens	CC50	=	81000.0	nM	PMID[17499885]
NPT116	Cell line	HL-60	Homo sapiens	CC50	=	6000.0	nM	PMID[17499885]
NPT924	Cell line	HSC-2	Homo sapiens	CC50	=	35000.0	nM	PMID[18468733]
NPT2385	Cell line	HSC-3	Homo sapiens	CC50	=	115000.0	nM	PMID[18468733]
NPT2394	Cell line	HSC-4	Homo sapiens	CC50	=	81000.0	nM	PMID[18468733]
NPT116	Cell line	HL-60	Homo sapiens	CC50	=	6000.0	nM	PMID[18468733]
NPT2394	Cell line	HSC-4	Homo sapiens	CC50	=	81000.0	nM	PMID[20064715]
NPT924	Cell line	HSC-2	Homo sapiens	CC50	=	35000.0	nM	PMID[20064715]
NPT116	Cell line	HL-60	Homo sapiens	CC50	=	6000.0	nM	PMID[20064715]
NPT116	Cell line	HL-60	Homo sapiens	CC50	=	1400.0	nM	PMID[20889340]
NPT924	Cell line	HSC-2	Homo sapiens	CC50	=	8700.0	nM	PMID[20889340]
NPT2385	Cell line	HSC-3	Homo sapiens	CC50	=	25000.0	nM	PMID[20889340]
NPT2394	Cell line	HSC-4	Homo sapiens	CC50	=	32000.0	nM	PMID[20889340]
NPT116	Cell line	HL-60	Homo sapiens	CC50	=	1400.0	nM	PMID[21449610]
NPT924	Cell line	HSC-2	Homo sapiens	CC50	=	8700.0	nM	PMID[21449610]
NPT2385	Cell line	HSC-3	Homo sapiens	CC50	=	25000.0	nM	PMID[21449610]
NPT2394	Cell line	HSC-4	Homo sapiens	CC50	=	32000.0	nM	PMID[21449610]
NPT924	Cell line	HSC-2	Homo sapiens	CC50	=	8700.0	nM	PMID[22409967]
NPT2385	Cell line	HSC-3	Homo sapiens	CC50	=	25000.0	nM	PMID[22409967]
NPT2394	Cell line	HSC-4	Homo sapiens	CC50	=	32000.0	nM	PMID[22409967]
NPT116	Cell line	HL-60	Homo sapiens	CC50	=	1400.0	nM	PMID[22409967]
NPT116	Cell line	HL-60	Homo sapiens	CC50	=	890.0	nM	PMID[28238612]
NPT924	Cell line	HSC-2	Homo sapiens	CC50	=	12000.0	nM	PMID[28238612]
NPT2385	Cell line	HSC-3	Homo sapiens	CC50	=	46000.0	nM	PMID[28238612]
NPT2394	Cell line	HSC-4	Homo sapiens	CC50	=	46000.0	nM	PMID[28238612]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	10000.0	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	12589.25	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	15848.93	nM	PMID[19734910]
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]
NPT28833	No target	No relevant target	n.a.	solubility	n.a.	n.a.	n.a.	PMID[33226219]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	76900.0	nM	PMID[28388522]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	3240.0	nM	PMID[30114660]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	500.0	nM	PMID[11985479]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3240.0	nM	PMID[11170648]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3240.0	nM	PMID[12086496]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Ratio	=	7.7	n.a.	PMID[2590277]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	5700.0	nM	PMID[15658875]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3900.0	nM	PMID[15658875]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3240.0	nM	PMID[17562365]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	3980.0	nM	PMID[17562365]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	50100.0	nM	PMID[17562365]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	22100.0	nM	PMID[17614164]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3240.0	nM	PMID[17692998]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3240.0	nM	PMID[18397829]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	16160.0	nM	PMID[18187237]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	10490.0	nM	PMID[18187237]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	4000.0	nM	PMID[18187237]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3240.0	nM	PMID[18468733]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	20000.0	nM	PMID[19046794]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3240.0	nM	PMID[19427790]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3240.0	nM	PMID[18450457]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3240.0	nM	PMID[19819135]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3200.0	nM	PMID[20149656]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	50000.0	nM	PMID[19969398]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	33113.11	nM	PMID[21035334]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	50000.0	nM	PMID[21035234]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	6606.93	nM	PMID[21122952]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	8317.64	nM	PMID[21122952]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	7585.78	nM	PMID[21122952]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	7762.47	nM	PMID[21122952]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	3311.31	nM	PMID[21122952]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	10232.93	nM	PMID[21122952]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	32359.37	nM	PMID[21122952]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	16218.1	nM	PMID[21122952]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3600.0	nM	PMID[21146985]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3500.0	nM	PMID[21146985]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3240.0	nM	PMID[21449610]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	2000.0	nM	PMID[22019229]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	4000.0	nM	DOI[10.1039/C3MD00252G]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	24760.0	nM	PMID[25050168]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	2810.0	nM	PMID[24657568]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	19100.0	nM	PMID[24657568]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	36300.0	nM	PMID[24657568]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	28200.0	nM	PMID[24657568]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3240.0	nM	PMID[26727215]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3480.0	nM	PMID[27073056]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	100000.0	nM	PMID[27162123]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	18260.0	nM	PMID[27162123]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	43780.0	nM	PMID[27162123]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	40590.0	nM	PMID[27162123]
NPT29392	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT21334	Cell line	MC3T3-E1	Mus musculus	IC50	=	680.0	nM	PMID[35665692]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	CC50	=	1600.0	nM	PMID[11985479]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	CC50	=	900.0	nM	PMID[11985479]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	CC50	=	14000.0	nM	PMID[26796064]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	CC50	=	32000.0	nM	PMID[26727215]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	CC50	=	25000.0	nM	PMID[26727215]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	CC50	=	8700.0	nM	PMID[26727215]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	CC50	=	1400.0	nM	PMID[26727215]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	CC50	=	16700.0	nM	PMID[27073056]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	CC50	=	9900.0	nM	PMID[27073056]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	CC50	=	11100.0	nM	PMID[27073056]
NPT15965	Cell line	M4Beu cell line	Homo sapiens	IC50	=	1200.0	nM	PMID[11985479]
NPT27	Others	Unspecified	n.a.	Ratio	=	0.4	n.a.	PMID[3820226]
NPT27	Others	Unspecified	n.a.	IC50	=	66100.0	nM	PMID[16996657]
NPT27	Others	Unspecified	n.a.	IC50	=	2040.0	nM	PMID[16996657]
NPT27	Others	Unspecified	n.a.	IC50	=	26900.0	nM	PMID[16996657]
NPT27492	Cell line	JJN-3	Homo sapiens	Activity	=	23.7	%	PMID[23810672]
NPT27492	Cell line	JJN-3	Homo sapiens	Activity	=	19.3	%	PMID[23810672]
NPT27492	Cell line	JJN-3	Homo sapiens	Activity	=	54.5	%	PMID[23810672]
NPT2	Others	Unspecified	n.a.	Activity	=	34.8	%	PMID[23810672]
NPT2	Others	Unspecified	n.a.	Activity	=	34.0	%	PMID[23810672]
NPT2	Others	Unspecified	n.a.	Activity	=	30.8	%	PMID[23810672]
NPT27	Others	Unspecified	n.a.	Ratio IC50	=	2.2	n.a.	PMID[25577711]
NPT2	Others	Unspecified	n.a.	IC50	=	3240.0	nM	PMID[28238612]
NPT2	Others	Unspecified	n.a.	EC50	=	2000.0	nM	PMID[28121440]
NPT27	Others	Unspecified	n.a.	CC50	>	200000.0	nM	PMID[17383883]
NPT27	Others	Unspecified	n.a.	CC50	>	200000.0	nM	PMID[17692998]
NPT27	Others	Unspecified	n.a.	CC50	>	200000.0	nM	PMID[18397829]
NPT27	Others	Unspecified	n.a.	CC50	>	200000.0	nM	PMID[17499885]
NPT27	Others	Unspecified	n.a.	CC50	>	200000.0	nM	PMID[18468733]
NPT27	Others	Unspecified	n.a.	CC50	>	200000.0	nM	PMID[20064715]
NPT27	Others	Unspecified	n.a.	CC50	=	161000.0	nM	PMID[20889340]
NPT27	Others	Unspecified	n.a.	CC50	=	269000.0	nM	PMID[20889340]
NPT27	Others	Unspecified	n.a.	CC50	=	199000.0	nM	PMID[20889340]
NPT27	Others	Unspecified	n.a.	CC50	=	161000.0	nM	PMID[21449610]
NPT27	Others	Unspecified	n.a.	CC50	=	269000.0	nM	PMID[21449610]
NPT27	Others	Unspecified	n.a.	CC50	=	199000.0	nM	PMID[21449610]
NPT27	Others	Unspecified	n.a.	CC50	=	161000.0	nM	PMID[22409967]
NPT27	Others	Unspecified	n.a.	CC50	=	269000.0	nM	PMID[22409967]
NPT27	Others	Unspecified	n.a.	CC50	=	199000.0	nM	PMID[22409967]
NPT27	Others	Unspecified	n.a.	CC50	=	269000.0	nM	PMID[26727215]
NPT27	Others	Unspecified	n.a.	CC50	=	161000.0	nM	PMID[26727215]
NPT27	Others	Unspecified	n.a.	CC50	=	199000.0	nM	PMID[26727215]
NPT27	Others	Unspecified	n.a.	CC50	=	78000.0	nM	PMID[27073056]
NPT27	Others	Unspecified	n.a.	CC50	=	77100.0	nM	PMID[27073056]
NPT2	Others	Unspecified	n.a.	CC50	=	73000.0	nM	PMID[28238612]
NPT2	Others	Unspecified	n.a.	CC50	=	37000.0	nM	PMID[28238612]
NPT2	Others	Unspecified	n.a.	CC50	=	92000.0	nM	PMID[28238612]

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	=	2.8	%	PMID[2709380]
NPT137	Cell line	L1210	Mus musculus	Survival	=	0.0	%	PMID[2709380]
NPT168	Cell line	P388	Mus musculus	Mortality	=	34.0	day	PMID[1992140]
NPT168	Cell line	P388	Mus musculus	Mortality	=	31.0	day	PMID[1992140]
NPT168	Cell line	P388	Mus musculus	Mortality	=	19.0	day	PMID[1992140]
NPT1842	Cell line	W256	Rattus norvegicus	Survival	=	23.0	day	PMID[592322]
NPT1842	Cell line	W256	Rattus norvegicus	Survival	=	23.0	day	PMID[592323]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	99.9	%	PMID[7365742]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	4.0	mg kg-1	PMID[20189402]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	100.0	%	PMID[316462]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	51.0	%	PMID[316462]
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	26300.0	nM	PMID[9767639]
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	2200.0	nM	PMID[11052798]
NPT605	Organism	Homo sapiens	Homo sapiens	IC80	=	3.52	uM	PMID[11052798]
NPT605	Organism	Homo sapiens	Homo sapiens	Inhibition	=	85.1	%	PMID[11052798]
NPT605	Organism	Homo sapiens	Homo sapiens	Inhibition	=	17.3	%	PMID[11052798]
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	3240.0	nM	PMID[9544201]
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	2470.0	nM	PMID[9544201]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
n.a.	n.a.	LogP	=	-0.97	n.a.	PMID[35665692]
Homo sapiens	n.a.	Cp(f)	=	2.5	ug ml-1	PMID[35665692]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Mus musculus	LD50	=	21.7	mg.kg-1	PMID[28238612]
-	Mus musculus	LD50	=	21.7	mg.kg-1	PMID[21449610]
-	Mus musculus	LD50	=	4.0	mg.kg-1	PMID[17692998]

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 NPC220547 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	28479
0.1-0.2	20608
0.2-0.3	722
0.3-0.4	28
0.4-0.5	17
0.5-0.6	4
0.6-0.7	0
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
0.5682	Remote Similarity	NPC326079
0.5238	Remote Similarity	NPC10781
0.5238	Remote Similarity	NPC293628
0.5238	Remote Similarity	NPC122493

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC220547 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	2652
0.1-0.2	5948
0.2-0.3	517
0.3-0.4	22
0.4-0.5	5
0.5-0.6	2
0.6-0.7	1
0.7-0.8	0
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
1.0	High Similarity	NPD1069	Approved
1.0	High Similarity	NPD1070	Phase 4
0.6042	Remote Similarity	NPD1360	Phase 4
0.587	Remote Similarity	NPD196	Phase 1
0.5238	Remote Similarity	NPD9566	Phase 3

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