NPASS Compound

Natural Product: NPC238629

Natural Product ID	NPC238629
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Purpurin
IUPAC Name	1,2,4-trihydroxyanthracene-9,10-dione
Synonyms	1,2,4-Trihydroxy-Anthraquinone; Purpurin
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL294264
PubChem CID	6683
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0000018] Anthracenes [CHEMONTID:0000151] Anthraquinones [CHEMONTID:0001598] Hydroxyanthraquinones

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 27 29 0 0 0 0 0 0 0 0999 V2000 4.1458 0.3924 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 -0.9681 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 -1.5465 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 -0.7850 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 0.5782 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0018 1.1510 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 1.3856 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 2.6394 0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 0.8270 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 1.6216 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 1.0469 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3521 -0.3259 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -1.0855 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 -0.5471 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -1.3928 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 -2.6372 -0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -2.4548 -0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 -0.8909 0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 2.9929 0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 0.8380 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 -1.5679 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 -2.6158 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 2.2247 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0621 1.6722 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 -2.9097 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9527 -1.2876 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7449 3.6446 -0.2796 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 5 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 13 17 1 0 12 18 1 0 10 19 1 0 6 1 1 0 14 9 1 0 15 4 1 0 1 20 1 0 2 21 1 0 3 22 1 0 6 23 1 0 11 24 1 0 17 25 1 0 18 26 1 0 19 27 1 0 M END

Standard InCHIKey	BBNQQADTFFCFGB-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
SMILES	c1ccc2c(c1)C(=O)c1c(cc(c(c1C2=O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	256.04	Volume:	247.89 ? Van der Waals volume.
Dense:	1.033	LogP:	2.923 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.866 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.042 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	0.0	Rigid Bonds:	18.0
TPSA:	94.83 ? Topological Polar Surface Area.	H-Bond Acceptor:	5.0
H-Bond Donor:	3.0	Rings:	3.0
Heavy Atoms:	5.0

MedChem Properties

QED Drug-Likeness Score:	0.419	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.164	Fsp³:	0.0
MCE-18:	36.0 ? 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:	1	PAINS Alert:	1
Colloidal aggregators:	0.516	Fluc inhibitor:	0.423 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.355 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.208 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.827	Promiscuous compounds:	0.491

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.98	MDCK Permeability:	-4.753
Pgp-inhibitor:	0.882	Pgp-substrate:	0.025
PAMPA:	0.756 ? 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):	0.107
20% Bioavailability (F20%):	0.038	30% Bioavailability (F30%):	0.937
50% Bioavailability (F50%):	0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	MRP1:	0.761
Plasma Protein Binding (PPB):	95.718%	Volume Distribution (VD):	0.308
Fu:	5.335% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.984
OATP1B3 inhibitor:	0.999	BCRP inhibitor:	0.763
BSEP inhibitor:	0.093

ADMET: Metabolism

CYP1A2-inhibitor:	0.991	CYP1A2-substrate:	0.001
CYP2C19-inhibitor:	0.002	CYP2C19-substrate:	0.004
CYP2C9-inhibitor:	0.01	CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.006
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.052
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.697
HLM stability:	0.18 ? 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):

6.333

Half-life (T1/2):

2.007

ADMET: Toxicity

hERG Blockers:	0.055	hERG Blockers (10um):	0.589
Human Hepatotoxicity (H-HT):	0.653	Drug-induced Liver Injury (DILI):	0.916
AMES Toxicity:	0.915	Rat Oral Acute Toxicity:	0.52
Maximum Recommended Daily Dose:	0.33	Skin Sensitization:	0.963
Carcinogencity:	0.865	Eye Corrosion:	0.024
Eye Irritation:	0.993	Respiratory Toxicity:	0.824
Drug-induced Neurotoxicity:	0.279	Ototoxicity:	0.25
Hematotoxicity:	0.707	Drug-induced Nephrotoxicity:	0.345
Genotoxicity:	0.803	RPMI-8226 Immunitoxicity:	0.161
A549 Cytotoxicity:	0.812	Hek293 Cytotoxicity:	0.426
BCF:	1.628 ? 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:	4.26 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.108 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.664 ? 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
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0168-1656(02)00067-6]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18078747]
NPO19792	Populus tomentosa	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22860454]
NPO20880	Conocybe siliginea	Species	Bolbitiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32816486]
NPO10014	Rubia tinctorum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38824663]
NPO28159	Rubia akane	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8176404]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8882438]
NPO29836	Cassia obtusifolia	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	PMID[9810700]
NPO20880	Conocybe siliginea	Species	Bolbitiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28159	Rubia akane	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29836	Cassia obtusifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19792	Populus tomentosa	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21199	Alangium platanifolium	Species	Cornaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8020	Lychnophora columnaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25238	Rheum coreanum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10014	Rubia tinctorum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17395	Asperula odorata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20572	Vepris louisii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21199	Alangium platanifolium	Species	Cornaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10014	Rubia tinctorum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19792	Populus tomentosa	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17395	Asperula odorata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29836	Cassia obtusifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20572	Vepris louisii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10014	Rubia tinctorum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21199	Alangium platanifolium	Species	Cornaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19792	Populus tomentosa	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17395	Asperula odorata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19792	Populus tomentosa	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29836	Cassia obtusifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO10014	Rubia tinctorum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17395	Asperula odorata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28159	Rubia akane	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25238	Rheum coreanum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20822	Asperula odora	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8020	Lychnophora columnaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19956	Pulveroboletus retipes	Species	Boletaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20364	Ophelia bicornis	Species	Opheliidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21199	Alangium platanifolium	Species	Cornaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15980	Croton penduliflorus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28159	Rubia akane	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19792	Populus tomentosa	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20880	Conocybe siliginea	Species	Bolbitiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20064	Litsea konishii	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10014	Rubia tinctorum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25238	Rheum coreanum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17395	Asperula odorata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20572	Vepris louisii	Species	Rutaceae	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
Potency	97
IC50	25
AC50	1
Inhibition	24
Activity	30
Ki	2
Kd	2
GI50	55
GI	11
FC	2
Ratio IC50	1
MIC	1

Activity Type	# Activity
Individual protein	114
Cell line	66
Single protein	8
Protein complex group	2
Organism	21
Protein complex	5
Unchecked	2
Protein-protein interaction	4
Others	29

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	21872.4	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	10870.7	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	48966.2	nM	PubChem BioAssay data set
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT157	Individual protein	Breast cancer type 1 susceptibility protein	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	Potency	=	3548.1	nM	PubChem BioAssay data set
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	7079.5	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	3981.1	nM	PubChem BioAssay data set
NPT100	Individual protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT159	Individual protein	Aberrant vpr protein	Human immunodeficiency virus 1	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT2953	Individual protein	Acyl-CoA synthase	Mycobacterium tuberculosis	AC50	n.a.	2730.0	nM	PubChem BioAssay data set
NPT1417	Individual protein	Transcriptional regulator ERG	Homo sapiens	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT160	Individual protein	TAR DNA-binding protein 43	Homo sapiens	Potency	n.a.	891.3	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	75193.0	nM	PubChem BioAssay data set
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	IC50	=	2500.0	nM	PMID[30774851]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	Activity	=	36.6	%	PMID[28188065]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	Activity	=	55.2	%	PMID[28188065]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	Activity	=	54.4	%	PMID[28188065]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	Activity	=	63.9	%	PMID[28188065]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	Ki	=	422.0	nM	PMID[28188065]
NPT1604	Individual protein	Cytochrome P450 1B1	Homo sapiens	Ki	=	700.0	nM	PMID[28458135]
NPT1604	Individual protein	Cytochrome P450 1B1	Homo sapiens	IC50	=	2200.0	nM	PMID[28458135]
NPT1603	Individual protein	Cytochrome P450 1A1	Homo sapiens	IC50	=	5500.0	nM	PMID[28458135]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	IC50	=	300.0	nM	PMID[37593578]
NPT1721	Individual protein	Death-associated protein kinase 1	Homo sapiens	IC50	=	890.0	nM	PMID[36645394]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	IC50	=	7990.0	nM	PMID[34915314]
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	316.2	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	17740.7	nM	PubChem BioAssay data set
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	63095.7	nM	PubChem BioAssay data set
NPT9	Individual protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	98.68	%	PMID[23571415]
NPT9	Individual protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	42561.5	nM	PubChem BioAssay data set
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	37933.0	nM	PubChem BioAssay data set
NPT582	Individual protein	Monoamine oxidase B	Homo sapiens	IC50	>	40000.0	nM	PMID[28188065]
NPT582	Individual protein	Monoamine oxidase B	Homo sapiens	Inhibition	=	23.3	%	PMID[28188065]
NPT21775	Single protein	60 kDa chaperonin	Escherichia coli (strain K12)	IC50	>	250000.0	nM	PMID[30852084]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Inhibition	=	84.0	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Activity	=	45.0	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Inhibition	=	31.0	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Activity	=	25.0	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Activity	=	35.0	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Inhibition	=	21.9	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Inhibition	=	47.0	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Activity	=	66.0	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Inhibition	n.a.	n.a.	%	PMID[34700238]
NPT582	Individual protein	Monoamine oxidase B	Homo sapiens	IC50	=	40200.0	nM	PMID[34915314]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Activity	=	81.0	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Inhibition	=	71.0	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Inhibition	=	54.0	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Inhibition	=	15.9	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Inhibition	=	11.5	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Kd	=	11000.0	nM	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Inhibition	=	20.0	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Inhibition	=	79.0	%	PMID[34700238]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Activity	=	14.0	%	PMID[34700238]
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	7079.5	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT791	Individual protein	Cruzipain	Trypanosoma cruzi	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT4035	Individual protein	Female germline-specific tumor suppressor gld-1	Caenorhabditis elegans	IC50	=	6688.0	nM	PubChem BioAssay data set
NPT444	Individual protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	56234.1	nM	PubChem BioAssay data set
NPT444	Individual protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	25118.9	nM	PubChem BioAssay data set
NPT4015	Individual protein	Matrix metalloproteinase 14	Homo sapiens	IC50	=	30600.0	nM	PubChem BioAssay data set
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	100.09	%	PMID[23571415]
NPT831	Individual protein	Serine/threonine-protein kinase PLK1	Homo sapiens	Potency	n.a.	26679.5	nM	PubChem BioAssay data set
NPT446	Individual protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT29826	Single protein	Cell division protein FtsZ	Bacillus subtilis	Activity	n.a.	n.a.	n.a.	PMID[34700238]
NPT29826	Single protein	Cell division protein FtsZ	Bacillus subtilis	Kd	=	5200.0	nM	PMID[34700238]
NPT77	Individual protein	Transthyretin	Homo sapiens	IC50	=	12000.0	nM	PMID[34225167]
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT583	Individual protein	Inositol monophosphatase 1	Rattus norvegicus	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	79432.8	nM	PubChem BioAssay data set
NPT534	Individual protein	Phosphoglycerate kinase, glycosomal	Trypanosoma brucei brucei	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT755	Individual protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	26854.5	nM	PubChem BioAssay data set
NPT478	Individual protein	Ataxin-2	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT821	Individual protein	Werner syndrome ATP-dependent helicase	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT755	Individual protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT755	Individual protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	6012.0	nM	PubChem BioAssay data set
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency	n.a.	9200.0	nM	PubChem BioAssay data set
NPT21773	Single protein	Thiosulfate sulfurtransferase	Homo sapiens	IC50	=	2300.0	nM	PMID[30852084]
NPT30108	Protein complex group	Tubulin	Homo sapiens	Inhibition	n.a.	n.a.	%	PMID[34700238]
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT47	Individual protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT47	Individual protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT4033	Individual protein	Protein Rev	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	IC50	>	75434.0	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT864	Individual protein	Lethal(3)malignant brain tumor-like protein 1	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT532	Individual protein	Lysine-specific demethylase 4A	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT443	Individual protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT443	Individual protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	7943.3	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	15848.9	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	18887.6	nM	PubChem BioAssay data set

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT80	Cell line	Raji	Homo sapiens	Activity	>	80.0	%	PMID[2558164]
NPT80	Cell line	Raji	Homo sapiens	Activity	=	70.0	%	PMID[2558164]
NPT368	Cell line	SN12C	Homo sapiens	GI50	n.a.	34673.69	nM	PubChem BioAssay data set
NPT369	Cell line	ACHN	Homo sapiens	GI50	n.a.	27415.74	nM	PubChem BioAssay data set
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	n.a.	29922.65	nM	PubChem BioAssay data set
NPT371	Cell line	UO-31	Homo sapiens	GI50	n.a.	18967.06	nM	PubChem BioAssay data set
NPT372	Cell line	HOP-92	Homo sapiens	GI50	n.a.	25234.81	nM	PubChem BioAssay data set
NPT116	Cell line	HL-60	Homo sapiens	GI50	n.a.	24043.63	nM	PubChem BioAssay data set
NPT374	Cell line	SF-539	Homo sapiens	GI50	n.a.	17823.79	nM	PubChem BioAssay data set
NPT373	Cell line	SK-MEL-5	Homo sapiens	GI50	n.a.	37931.5	nM	PubChem BioAssay data set
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	n.a.	32734.07	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	GI50	n.a.	36475.39	nM	PubChem BioAssay data set
NPT376	Cell line	A498	Homo sapiens	GI50	n.a.	31045.6	nM	PubChem BioAssay data set
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	n.a.	22438.82	nM	PubChem BioAssay data set
NPT112	Cell line	MOLT-4	Homo sapiens	GI50	n.a.	34040.82	nM	PubChem BioAssay data set
NPT379	Cell line	HOP-62	Homo sapiens	GI50	n.a.	23713.74	nM	PubChem BioAssay data set
NPT380	Cell line	U-251	Homo sapiens	GI50	n.a.	35645.11	nM	PubChem BioAssay data set
NPT381	Cell line	OVCAR-8	Homo sapiens	GI50	n.a.	55462.57	nM	PubChem BioAssay data set
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	n.a.	80723.5	nM	PubChem BioAssay data set
NPT572	Cell line	DMS-273	Homo sapiens	GI50	n.a.	38106.58	nM	PubChem BioAssay data set
NPT383	Cell line	SNB-19	Homo sapiens	GI50	n.a.	34119.29	nM	PubChem BioAssay data set
NPT384	Cell line	TK-10	Homo sapiens	GI50	n.a.	81283.05	nM	PubChem BioAssay data set
NPT323	Cell line	SW-620	Homo sapiens	GI50	n.a.	40086.67	nM	PubChem BioAssay data set
NPT573	Cell line	M19-MEL	Homo sapiens	GI50	n.a.	36728.23	nM	PubChem BioAssay data set
NPT386	Cell line	KM12	Homo sapiens	GI50	n.a.	41495.4	nM	PubChem BioAssay data set
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	n.a.	33573.76	nM	PubChem BioAssay data set
NPT574	Cell line	XF498	Homo sapiens	GI50	n.a.	22855.99	nM	PubChem BioAssay data set
NPT387	Cell line	M14	Homo sapiens	GI50	n.a.	41304.75	nM	PubChem BioAssay data set
NPT388	Cell line	NCI-H322M	Homo sapiens	GI50	n.a.	43551.19	nM	PubChem BioAssay data set
NPT389	Cell line	RPMI-8226	Homo sapiens	GI50	n.a.	25822.6	nM	PubChem BioAssay data set
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	n.a.	41020.41	nM	PubChem BioAssay data set
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	n.a.	43651.58	nM	PubChem BioAssay data set
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	n.a.	21183.61	nM	PubChem BioAssay data set
NPT391	Cell line	HCC 2998	Homo sapiens	GI50	n.a.	32658.78	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	GI50	n.a.	44668.36	nM	PubChem BioAssay data set
NPT392	Cell line	SNB-75	Homo sapiens	GI50	n.a.	85901.35	nM	PubChem BioAssay data set
NPT393	Cell line	HCT-116	Homo sapiens	GI50	n.a.	24547.09	nM	PubChem BioAssay data set
NPT148	Cell line	HCT-15	Homo sapiens	GI50	n.a.	36475.39	nM	PubChem BioAssay data set
NPT394	Cell line	EKVX	Homo sapiens	GI50	n.a.	50933.09	nM	PubChem BioAssay data set
NPT395	Cell line	SF-268	Homo sapiens	GI50	n.a.	42364.3	nM	PubChem BioAssay data set
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	n.a.	31841.98	nM	PubChem BioAssay data set
NPT731	Cell line	LXFL 529	Homo sapiens	GI50	n.a.	37153.52	nM	PubChem BioAssay data set
NPT576	Cell line	DMS-114	Homo sapiens	GI50	n.a.	30619.63	nM	PubChem BioAssay data set
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	n.a.	34514.37	nM	PubChem BioAssay data set
NPT398	Cell line	UACC-62	Homo sapiens	GI50	n.a.	26061.54	nM	PubChem BioAssay data set
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	n.a.	43954.16	nM	PubChem BioAssay data set
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	n.a.	31550.05	nM	PubChem BioAssay data set
NPT399	Cell line	SF-295	Homo sapiens	GI50	n.a.	51641.64	nM	PubChem BioAssay data set
NPT401	Cell line	786-0	Homo sapiens	GI50	n.a.	25822.6	nM	PubChem BioAssay data set
NPT577	Cell line	RXF 631	Homo sapiens	GI50	n.a.	39355.01	nM	PubChem BioAssay data set
NPT403	Cell line	UACC-257	Homo sapiens	GI50	n.a.	49431.07	nM	PubChem BioAssay data set
NPT578	Cell line	SNB-78	Homo sapiens	GI50	n.a.	38194.43	nM	PubChem BioAssay data set
NPT579	Cell line	DLD-1	Homo sapiens	GI50	n.a.	31477.48	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	n.a.	34994.52	nM	PubChem BioAssay data set
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	n.a.	38636.7	nM	PubChem BioAssay data set
NPT406	Cell line	RXF 393	Homo sapiens	GI50	n.a.	21677.04	nM	PubChem BioAssay data set
NPT407	Cell line	COLO 205	Homo sapiens	GI50	n.a.	33962.53	nM	PubChem BioAssay data set
NPT165	Cell line	HeLa	Homo sapiens	Activity	=	28.0	%	PMID[34700238]
NPT165	Cell line	HeLa	Homo sapiens	Activity	=	6.0	%	PMID[34700238]
NPT165	Cell line	HeLa	Homo sapiens	Activity	=	89.0	%	PMID[34700238]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	110000.0	nM	PMID[34700238]
NPT165	Cell line	HeLa	Homo sapiens	Activity	=	72.0	%	PMID[34700238]
NPT165	Cell line	HeLa	Homo sapiens	Activity	=	14.0	%	PMID[34700238]
NPT165	Cell line	HeLa	Homo sapiens	Activity	=	45.0	%	PMID[34700238]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	>	1000.0	nM	DOI[10.1016/0960-894X(95)00326-O]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	5.03	n.a.	PMID[34915314]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	46330.0	nM	PMID[34687983]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	GI	=	65.0	%	PMID[34700238]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	GI	=	100.0	%	PMID[34700238]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	Activity	=	20.1	um	PMID[34700238]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	FC	=	10.0	n.a.	PMID[34700238]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	GI	=	86.0	%	PMID[34700238]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	GI	=	47.0	%	PMID[34700238]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	30000.0	nM	PMID[34700238]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	Activity	=	50.1	um	PMID[34700238]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IC50	=	5500.0	nM	PMID[34700238]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	Activity	=	7.0	um	PMID[34700238]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	Activity	=	10.1	um	PMID[34700238]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	Activity	=	15.1	um	PMID[34700238]
NPT21774	Protein complex	HSP60/HSP10	Homo sapiens	IC50	=	23000.0	nM	PMID[30852084]
NPT19	Organism	Escherichia coli	Escherichia coli	GI	=	67.8	%	PMID[34700238]
NPT19	Organism	Escherichia coli	Escherichia coli	FC	=	4.0	n.a.	PMID[34700238]
NPT19	Organism	Escherichia coli	Escherichia coli	GI	=	47.8	%	PMID[34700238]
NPT19	Organism	Escherichia coli	Escherichia coli	GI	=	12.5	%	PMID[34700238]
NPT19	Organism	Escherichia coli	Escherichia coli	GI	=	18.5	%	PMID[34700238]
NPT19	Organism	Escherichia coli	Escherichia coli	GI	=	94.7	%	PMID[34700238]
NPT19	Organism	Escherichia coli	Escherichia coli	GI	=	38.0	%	PMID[34700238]
NPT19	Organism	Escherichia coli	Escherichia coli	GI	=	25.6	%	PMID[34700238]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	24336.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	54482.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	27306	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10870.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	15355.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	691.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	19493.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	48557.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Inhibition	=	100.0	%	PMID[2558164]
NPT2	Others	Unspecified	n.a.	Inhibition	=	54.3	%	PMID[2558164]
NPT2	Others	Unspecified	n.a.	Inhibition	=	34.6	%	PMID[2558164]
NPT2	Others	Unspecified	n.a.	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	12995.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	14581.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	>	80000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	IC50	=	4000.0	nM	PMID[30852084]
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	IC50	=	15000.0	nM	PMID[30852084]
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	Inhibition	=	87.0	%	PMID[30852084]
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	Inhibition	=	94.0	%	PMID[30852084]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

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

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 NPC238629 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	24374
0.1-0.2	22732
0.2-0.3	2578
0.3-0.4	141
0.4-0.5	17
0.5-0.6	9
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
0.6452	Remote Similarity	NPC96915
0.6286	Remote Similarity	NPC294226
0.5833	Remote Similarity	NPC44437
0.5676	Remote Similarity	NPC203063
0.5476	Remote Similarity	NPC605832
0.5455	Remote Similarity	NPC602077
0.5429	Remote Similarity	NPC300274
0.5263	Remote Similarity	NPC258502
0.5135	Remote Similarity	NPC142956
0.5135	Remote Similarity	NPC147418
0.5128	Remote Similarity	NPC609943

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC238629 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3936
0.1-0.2	4909
0.2-0.3	296
0.3-0.4	8
0.4-0.5	1
0.5-0.6	0
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	Drug ID	Developmental Stage
		NPD

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