Natural Product: NPC52247

Natural Product IDNPC52247
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 Hymecromone
IUPAC Name 7-hydroxy-4-methylchromen-2-one
Synonyms Cantabiline; Hymecromone; LM-94
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL12208
PubChem CID 5280567
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000145] Coumarins and derivatives
        • [CHEMONTID:0002908] Hydroxycoumarins
          • [CHEMONTID:0002909] 7-hydroxycoumarins

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

  Chemical Representations

Standard InCHIKey HSHNITRMYYLLCV-UHFFFAOYSA-N
Standard InCHI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
SMILES Oc1ccc2c(c1)oc(=O)cc2C

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   176.05 Volume:   177.592
?
Van der Waals volume.
Dense:   0.991 LogP:   1.777
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   1.776
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -3.423
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   0.0 Rigid Bonds:   12.0
TPSA:   50.44
?
Topological Polar Surface Area.
 H-Bond Acceptor:   3.0
H-Bond Donor:   1.0 Rings:   2.0
Heavy Atoms:   3.0

MedChem Properties

QED Drug-Likeness Score:   0.623 GASA:   0.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   1.964 Fsp3:   0.1
MCE-18:   11.0
?
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:   Accepted BMS Rule:   0
Chelating Alert:   0 PAINS Alert:   0
Colloidal aggregators:   0.411 Fluc inhibitor:   0.226
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.988
?
The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1
 Green fluorescence:   0.409
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   0.877 Promiscuous compounds:   0.083

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -4.615 MDCK Permeability:   -4.67
Pgp-inhibitor:   0.032 Pgp-substrate:   0.806
PAMPA:   0.343
?
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):   0.025
20% Bioavailability (F20%):   0.677 30% Bioavailability (F30%):   0.724
50% Bioavailability (F50%):   0.838

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.032 MRP1:   0.84
Plasma Protein Binding (PPB):   88.921% Volume Distribution (VD):   -0.574
Fu: 10.061%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.234
OATP1B3 inhibitor:   0.659 BCRP inhibitor:   0.661
BSEP inhibitor:   0.692

ADMET: Metabolism

CYP1A2-inhibitor:   0.99 CYP1A2-substrate:   0.001
CYP2C19-inhibitor:   0.557 CYP2C19-substrate:   0.015
CYP2C9-inhibitor:   0.916 CYP2C9-substrate:   0.004
CYP2D6-inhibitor:   0.727 CYP2D6-substrate:   0.0
CYP3A4-inhibitor:   0.982 CYP3A4-substrate:   0.001
CYP2B6-substrate:   0.002 CYP2C8-inhibitor:   0.263
HLM stability:   0.16
?
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):  4.863 Half-life (T1/2):  1.54

ADMET: Toxicity

hERG Blockers:  0.103 hERG Blockers (10um):  0.413
Human Hepatotoxicity (H-HT):  0.433 Drug-induced Liver Injury (DILI):  0.587
AMES Toxicity:  0.602 Rat Oral Acute Toxicity:  0.474
Maximum Recommended Daily Dose:  0.683 Skin Sensitization:  0.389
Carcinogencity:  0.835 Eye Corrosion:  0.889
Eye Irritation:  0.997 Respiratory Toxicity:  0.692
Drug-induced Neurotoxicity:  0.229 Ototoxicity:  0.096
Hematotoxicity:  0.147 Drug-induced Nephrotoxicity:  0.071
Genotoxicity:  0.887 RPMI-8226 Immunitoxicity:  0.047
A549 Cytotoxicity:  0.083 Hek293 Cytotoxicity:  0.426
BCF:   0.652
?
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:   3.114
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   4.288
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   3.614
?
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
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. root n.a. PMID[16564530]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota Roots n.a. n.a. PMID[29359942]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota Roots n.a. n.a. PMID[31944695]
NPO6415 Juniperus excelsa Species Cupressaceae Eukaryota n.a. n.a. n.a. PMID[34203980]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[35889256]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36677644]
NPO6415 Juniperus excelsa Species Cupressaceae Eukaryota n.a. n.a. n.a. PMID[38330006]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38474654]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38617605]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38695450]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[39063231]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[39135848]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota Roots; Tubers n.a. n.a. PMID[7714535]
NPO6415 Juniperus excelsa Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota Tissue Culture n.a. n.a. Database[FooDB]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO6415 Juniperus excelsa Species Cupressaceae 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
NPO42012 Rosmarinus officinalis Oil n.a. 5.56 n.a. n.a. % PMID[35889256]
NPO6415 Juniperus excelsa Oil n.a. 17.63 n.a. n.a. % PMID[38330006]
NPO6415 Juniperus excelsa Oil n.a. 26.94 n.a. n.a. % PMID[38330006]

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

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. 27535.7 nM PubChem BioAssay data set
NPT152 Individual protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 33488.9 nM PubChem BioAssay data set
NPT152 Individual protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 61130.6 nM PubChem BioAssay data set
NPT106 Individual protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 26601.1 nM PubChem BioAssay data set
NPT106 Individual protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 43641.2 nM PubChem BioAssay data set
NPT153 Individual protein Androgen Receptor Homo sapiens Potency n.a. 6916.7 nM PubChem BioAssay data set
NPT162 Individual protein Heat shock protein beta-1 Homo sapiens Potency n.a. 29847 nM PubChem BioAssay data set
NPT162 Individual protein Heat shock protein beta-1 Homo sapiens Potency n.a. 48966.2 nM PubChem BioAssay data set
NPT153 Individual protein Androgen Receptor Homo sapiens Potency n.a. 30637.9 nM PubChem BioAssay data set
NPT106 Individual protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 21130 nM PubChem BioAssay data set
NPT163 Individual protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 24541.2 nM PubChem BioAssay data set
NPT1551 Individual protein Sorbitol dehydrogenase Homo sapiens IC50 = 153000.0 nM PMID[20805028]
NPT163 Individual protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens IC50 = 200000.0 nM PMID[20980154]
NPT149 Individual protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 10000.0 nM PubChem BioAssay data set
NPT1226 Individual protein Caspase-7 Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT151 Individual protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT149 Individual protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 2511.9 nM PubChem BioAssay data set
NPT277 Individual protein Caspase-1 Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT212 Individual protein Cytochrome P450 2C9 Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT208 Individual protein Cytochrome P450 1A2 Homo sapiens AC50 = 3981.07 nM PubChem BioAssay data set
NPT135 Individual protein Chromobox protein homolog 1 Homo sapiens Potency n.a. 2511.9 nM PubChem BioAssay data set
NPT233 Individual protein Carbonic anhydrase II Homo sapiens Ki > 100000.0 nM PMID[22077347]
NPT10 Individual protein Geminin Homo sapiens Potency n.a. 2909.3 nM PubChem BioAssay data set
NPT10 Individual protein Geminin Homo sapiens Potency n.a. 32642.7 nM PubChem BioAssay data set
NPT30 Individual protein Cyclooxygenase-1 Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT218 Individual protein Adenosine A3 receptor Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT2769 Individual protein Thromboxane A2 receptor Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT153 Individual protein Androgen Receptor Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT295 Individual protein Serotonin transporter Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT263 Individual protein Muscarinic acetylcholine receptor M2 Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT1788 Individual protein Alpha-1a adrenergic 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]
NPT2761 Individual protein Phosphodiesterase 4A Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT246 Individual protein Dopamine transporter Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT108 Individual protein Estrogen receptor alpha Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT262 Individual protein Muscarinic acetylcholine receptor M1 Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT204 Individual protein Acetylcholinesterase Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT228 Individual protein Norepinephrine transporter Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT244 Individual protein Dopamine D3 receptor Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT145 Individual protein Mu opioid receptor Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT261 Individual protein Monoamine oxidase A Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT242 Individual protein Dopamine D1 receptor Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT222 Individual protein Alpha-2a adrenergic receptor Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT1478 Individual protein Vascular endothelial growth factor receptor 2 Homo sapiens AC50 = 25416.2 nM PMID[37468498]
NPT1410 Individual protein GABA receptor alpha-1 subunit Rattus norvegicus AC50 > 30000.0 nM PMID[37468498]
NPT582 Individual protein Monoamine oxidase B Homo sapiens IC50 = 80410.0 nM PMID[18834112]
NPT958 Individual protein Estradiol 17-beta-dehydrogenase 3 Homo sapiens IC50 = 1000.0 nM PMID[19954971]
NPT483 Individual protein Prelamin-A/C Homo sapiens Potency = 4.5 nM PubChem BioAssay data set
NPT501 Individual protein Alpha-galactosidase A Homo sapiens Potency = 28183.8 nM PubChem BioAssay data set
NPT702 Individual protein UDP-glucuronosyltransferase 1-6 Homo sapiens Activity = 46.2 pm/min/mg PMID[10836148]
NPT702 Individual protein UDP-glucuronosyltransferase 1-6 Homo sapiens Activity = 12.0 pm/min/mg PMID[10836148]
NPT702 Individual protein UDP-glucuronosyltransferase 1-6 Homo sapiens Activity = 1100.0 pm/min/mg PMID[10836148]
NPT695 Individual protein UDP-glucuronosyltransferase 1-8 Homo sapiens Activity = 0.0 pm/min/mg PMID[10836148]
NPT695 Individual protein UDP-glucuronosyltransferase 1-8 Homo sapiens Activity = 1180.0 pm/min/mg PMID[10836148]
NPT695 Individual protein UDP-glucuronosyltransferase 1-8 Homo sapiens Activity = 1234.0 pm/min/mg PMID[10836148]
NPT703 Individual protein UDP-glucuronosyltransferase 1-9 Homo sapiens Activity = 1500.0 pm/min/mg PMID[10836148]
NPT701 Individual protein UDP-glucuronosyltransferase 2B4 Homo sapiens Activity = 0.5 pm/min/mg PMID[10836148]
NPT501 Individual protein Alpha-galactosidase A Homo sapiens Potency n.a. 19952.6 nM PubChem BioAssay data set
NPT987 Individual protein Histamine H3 receptor Homo sapiens AC50 > 30000.0 nM PMID[37468498]
NPT713 Individual protein Bile salt export pump Homo sapiens AC50 > 300000.0 nM PMID[37468498]
NPT68 Individual protein Aldose reductase Rattus norvegicus IC50 = 62000.0 nM PMID[3086557]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 2.5 nmol/min PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 15.7 nmol/min PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 6.3 nmol/min PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 5.4 nmol/min PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 84.0 nmol/min PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Kcat/Km = 0.18 /mM/min PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Kcat = 0.52 /min PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Kcat/Km = 1.73 /mM/min PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Kcat = 1.48 /min PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Kcat/Km = 10.6 /mM/min PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Kcat = 1.29 /min PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Kcat/Km = 43.0 /mM/min PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 13.9 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 6.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 1.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 96.4 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 31.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 85.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 47.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 41.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 22.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 13.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 45.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 8.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 4.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 24.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 21.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 51.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 11.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 2.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 48.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 10.0 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 1.5 % PMID[17828251]
NPT25168 Single protein Oleandomycin glycosyltransferase Streptomyces antibioticus Activity = 38.0 % PMID[17828251]
NPT41 Individual protein Aldose reductase Homo sapiens IC50 = 24500.0 nM PMID[20805028]
NPT48 Individual protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT94 Individual protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT61 Individual protein Beta-glucocerebrosidase Homo sapiens Potency n.a. 14125.4 nM PubChem BioAssay data set
NPT7 Individual protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 50118.7 nM PubChem BioAssay data set
NPT7 Individual protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 56234.1 nM PubChem BioAssay data set
NPT904 Individual protein UDP-glucuronosyltransferase 2B17 Homo sapiens Activity = 0.0 pm/min/mg PMID[10836148]
NPT697 Individual protein UDP-glucuronosyltransferase 2B7 Homo sapiens Activity = 4.0 pm/min/mg PMID[10836148]
NPT697 Individual protein UDP-glucuronosyltransferase 2B7 Homo sapiens Activity = 0.0 pm/min/mg PMID[10836148]
NPT67 Individual protein Cholinesterase Equus caballus Inhibition = 0.88 % PMID[23062825]
NPT67 Individual protein Cholinesterase Equus caballus IC50 > 500000.0 nM PMID[23685572]
NPT67 Individual protein Cholinesterase Equus caballus IC50 > 100.0 nM PMID[28797883]
NPT20556 Single protein Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 106.47 % DOI[10.6019/CHEMBL4495564]
NPT20556 Single protein Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 106.81 % DOI[10.6019/CHEMBL4495564]
NPT57 Individual protein Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens Ki = 22150.0 nM PMID[33218896]
NPT57 Individual protein Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens IC50 = 103700.0 nM PMID[33218896]
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]
NPT29079 Single protein Carminomycin 4-O-methyltransferase DnrK Streptomyces peucetius Kcat = 0.036 /min PMID[38412432]
NPT692 Individual protein Histone deacetylase 6 Homo sapiens Inhibition = 35.6 % HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692 Individual protein Histone deacetylase 6 Homo sapiens Inhibition = -0.81 % HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT60 Individual protein Lysosomal alpha-glucosidase Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT901 Individual protein UDP-glucuronosyltransferase 1-1 Homo sapiens Activity = 146.0 pm/min/mg PMID[10836148]
NPT901 Individual protein UDP-glucuronosyltransferase 1-1 Homo sapiens Activity = 800.0 pm/min/mg PMID[10836148]
NPT902 Individual protein UDP-glucuronosyltransferase 1A4 Homo sapiens Activity = 0.0 pm/min/mg PMID[10836148]
NPT696 Individual protein UDP-glucuronosyltransferase 2A1 Homo sapiens Activity = 680.0 pm/min/mg PMID[10836148]
NPT700 Individual protein UDP-glucuronosyltransferase 2B10 Homo sapiens Activity = 0.0 pm/min/mg PMID[10836148]
NPT948 Individual protein Carbonic anhydrase IX Homo sapiens Ki = 560.0 nM PMID[22077347]
NPT949 Individual protein Carbonic anhydrase XII Homo sapiens Ki = 8100.0 nM PMID[22077347]
NPT478 Individual protein Ataxin-2 Homo sapiens Potency n.a. 15848.9 nM PubChem BioAssay data set
NPT66 Individual protein Acetylcholinesterase Electrophorus electricus Inhibition = 4.46 % PMID[23062825]
NPT66 Individual protein Acetylcholinesterase Electrophorus electricus IC50 = 167000.0 nM PMID[23685572]
NPT901 Individual protein UDP-glucuronosyltransferase 1-1 Homo sapiens IC50 = 100000.0 nM PMID[21030469]
NPT66 Individual protein Acetylcholinesterase Electrophorus electricus IC50 > 100000.0 nM PMID[28797883]
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]
NPT29454 Single protein Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 Homo sapiens Inhibition = 3.174 % PMID[38318365]
NPT442 Individual protein Ferritin light chain Equus caballus Potency = 11220.2 nM PubChem BioAssay data set
NPT443 Individual protein Histone acetyltransferase GCN5 Homo sapiens Potency n.a. 11220.2 nM PubChem BioAssay data set
NPT699 Individual protein UDP-glucuronosyltransferase 1-10 Homo sapiens Activity = 8.0 pm/min/mg PMID[10836148]
NPT699 Individual protein UDP-glucuronosyltransferase 1-10 Homo sapiens Activity = 26.0 pm/min/mg PMID[10836148]
NPT699 Individual protein UDP-glucuronosyltransferase 1-10 Homo sapiens Activity = 10.0 pm/min/mg PMID[10836148]
NPT694 Individual protein UDP-glucuronosyltransferase 1-3 Homo sapiens Activity = 400.0 pm/min/mg PMID[10836148]
NPT903 Individual protein UDP-glucuronosyltransferase 1-7 Homo sapiens Activity = 220.0 pm/min/mg PMID[10836148]
NPT704 Individual protein UDP-glucuronosyltransferase 2B15 Homo sapiens Activity = 170.0 pm/min/mg PMID[10836148]
NPT947 Individual protein Carbonic anhydrase I Homo sapiens Ki > 100000.0 nM PMID[22077347]
NPT78 Individual protein Beta amyloid A4 protein Homo sapiens Inhibition = 21.5 % PMID[23685572]
NPT670 Individual protein Thrombin Homo sapiens AC50 > 3000.0 nM PMID[37468498]

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT466 Cell line U-937 Homo sapiens Activity = 5.2 % PMID[18060791]
NPT466 Cell line U-937 Homo sapiens Activity = 4.7 % PMID[18060791]
NPT466 Cell line U-937 Homo sapiens IC50 > 2000000.0 nM PMID[18060791]
NPT466 Cell line U-937 Homo sapiens IC50 = 710900.0 nM PMID[22925447]
NPT1886 Cell line J774 Mus musculus Inhibition = 61.8 % PMID[21680063]
NPT1886 Cell line J774 Mus musculus Inhibition = 44.1 % PMID[21680063]
NPT1886 Cell line J774 Mus musculus Inhibition = 42.9 % PMID[21680063]
NPT1886 Cell line J774 Mus musculus Inhibition = 22.7 % PMID[21680063]
NPT1886 Cell line J774 Mus musculus Inhibition = 22.1 % PMID[21680063]
NPT1886 Cell line J774 Mus musculus Inhibition = 4.6 % PMID[21680063]
NPT1886 Cell line J774 Mus musculus Inhibition = 3.2 % PMID[21680063]
NPT1886 Cell line J774 Mus musculus Inhibition = -14.2 % PMID[21680063]
NPT368 Cell line SN12C Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT367 Cell line MDA-N Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT370 Cell line NCI-H23 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT371 Cell line UO-31 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT369 Cell line ACHN Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT116 Cell line HL-60 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT372 Cell line HOP-92 Homo sapiens GI50 n.a. 79799.47 nM PubChem BioAssay data set
NPT90 Cell line DU-145 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT374 Cell line SF-539 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT373 Cell line SK-MEL-5 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT375 Cell line Malme-3M Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT376 Cell line A498 Homo sapiens GI50 n.a. 65765.78 nM PubChem BioAssay data set
NPT111 Cell line K562 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT377 Cell line OVCAR-3 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT112 Cell line MOLT-4 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT379 Cell line HOP-62 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT380 Cell line U-251 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT378 Cell line NCI/ADR-RES Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT382 Cell line OVCAR-5 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT381 Cell line OVCAR-8 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT383 Cell line SNB-19 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT385 Cell line SR Homo sapiens GI50 n.a. 69023.98 nM PubChem BioAssay data set
NPT82 Cell line MDA-MB-231 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT323 Cell line SW-620 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT384 Cell line TK-10 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT455 Cell line NCI-H522 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT386 Cell line KM12 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT388 Cell line NCI-H322M Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT389 Cell line RPMI-8226 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT456 Cell line OVCAR-4 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT390 Cell line LOX IMVI Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT457 Cell line BT-549 Homo sapiens GI50 n.a. 88307.99 nM PubChem BioAssay data set
NPT147 Cell line SK-MEL-2 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT81 Cell line A549 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT391 Cell line HCC 2998 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT392 Cell line SNB-75 Homo sapiens GI50 n.a. 39084.09 nM PubChem BioAssay data set
NPT148 Cell line HCT-15 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT395 Cell line SF-268 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT393 Cell line HCT-116 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT394 Cell line EKVX Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT83 Cell line MCF7 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT306 Cell line PC-3 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT146 Cell line SK-OV-3 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT396 Cell line T47D Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT397 Cell line NCI-H460 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT398 Cell line UACC-62 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT400 Cell line MDA-MB-435 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT308 Cell line CAKI-1 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT458 Cell line IGROV-1 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT399 Cell line SF-295 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT402 Cell line Hs-578T Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT403 Cell line UACC-257 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT401 Cell line 786-0 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT404 Cell line CCRF-CEM Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT405 Cell line NCI-H226 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT170 Cell line SK-MEL-28 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT139 Cell line HT-29 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT406 Cell line RXF 393 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT407 Cell line COLO 205 Homo sapiens GI50 n.a. 100000.0 nM PubChem BioAssay data set
NPT179 Cell line A2780 Homo sapiens IC50 > 2000.0 nM PMID[25350923]
NPT319 Cell line B16 Mus musculus Activity = 112.2 % PMID[28476568]
NPT886 Cell line NIH3T3 Mus musculus Activity n.a. n.a. n.a. PMID[37252094]
NPT170 Cell line SK-MEL-28 Homo sapiens IC50 = 580.0 nM PMID[37197457]
NPT1182 Cell line J774.A1 Mus musculus IC50 > 100000.0 nM PMID[37252094]
NPT83 Cell line MCF7 Homo sapiens IC50 = 54770.0 nM PMID[37252094]
NPT81 Cell line A549 Homo sapiens IC50 > 100000.0 nM PMID[37252094]
NPT65 Cell line HepG2 Homo sapiens IC50 > 100000.0 nM PMID[37252094]
NPT2245 Cell line SiHa Homo sapiens IC50 > 100000.0 nM PMID[37252094]
NPT886 Cell line NIH3T3 Mus musculus IC50 = 23990.0 nM PMID[37252094]
NPT2358 Cell line SK-MEL3 Homo sapiens IC50 = 1600.0 nM PMID[37197457]
NPT466 Cell line U-937 Homo sapiens CC50 > 2000000.0 nM PMID[22925447]
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC = 32.0 ug.mL-1 PMID[21215620]
NPT188 Organism Candida parapsilosis Candida parapsilosis MIC80 = 32.0 ug.mL-1 DOI[10.1007/s00044-013-0470-2]
NPT20555 Organism SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition index = 0.2338 n.a. DOI[10.1101/2020.04.03.023846]
NPT20555 Organism SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 3.02 % DOI[10.21203/rs.3.rs-23951/v1]
NPT20555 Organism SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.01 % DOI[10.6019/CHEMBL4495565]
NPT20555 Organism SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.01 % 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. Ratio IC50 = 0.438 n.a. PMID[37252094]
NPT28438 Unchecked Unchecked n.a. Ratio IC50 = 4.37 n.a. PMID[37197457]
NPT28438 Unchecked Unchecked n.a. Ratio IC50 = 0.011 n.a. PMID[37252094]
NPT28438 Unchecked Unchecked n.a. Ratio IC50 = 0.171 n.a. PMID[37252094]
NPT28438 Unchecked Unchecked n.a. Ratio IC50 = 0.155 n.a. PMID[37252094]
NPT451 Organism Helicobacter pylori Helicobacter pylori MIC = 50.0 ug.mL-1 PMID[32971428]
NPT28438 Unchecked Unchecked n.a. Ratio IC50 = 0.161 n.a. PMID[37252094]
NPT28438 Unchecked Unchecked n.a. Ratio IC50 = 0.021 n.a. PMID[37252094]
NPT28438 Unchecked Unchecked n.a. IC50 = 7000.0 nM PMID[37197457]
NPT28438 Unchecked Unchecked n.a. IC50 > 100000.0 nM PMID[37252094]
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 32.0 ug.mL-1 PMID[21215620]
NPT20 Organism Candida albicans Candida albicans MIC = 64.0 ug.mL-1 PMID[21215620]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 128.0 ug.mL-1 PMID[21215620]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. Activity = 54.8 umolequiv/g PMID[21964183]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. Activity < 0.5 %/mmol PMID[21964183]
NPT329 Organism Trichophyton rubrum Trichophyton rubrum MIC80 = 32.0 ug.mL-1 DOI[10.1007/s00044-013-0470-2]
NPT3153 Organism Kluyveromyces marxianus Kluyveromyces marxianus MIC80 > 64.0 ug.mL-1 DOI[10.1007/s00044-013-0470-2]
NPT20 Organism Candida albicans Candida albicans MIC80 > 64.0 ug.mL-1 DOI[10.1007/s00044-013-0470-2]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. Emax = 90.0 % PMID[24681028]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. EC50 = 260000.0 nM PMID[24681028]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. IC50 > 2000.0 nM PMID[25350923]
NPT20 Organism Candida albicans Candida albicans IZ = 7.0 mm PMID[28476568]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 32.0 ug.mL-1 PMID[21215620]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 64.0 ug.mL-1 PMID[21215620]
NPT19 Organism Escherichia coli Escherichia coli MIC = 128.0 ug.mL-1 PMID[21215620]
NPT87 Organism Aspergillus fumigatus Aspergillus fumigatus MIC = 128.0 ug.mL-1 PMID[21215620]
NPT766 Organism Proteus vulgaris Proteus vulgaris MIC = 256.0 ug.mL-1 PMID[21215620]
NPT1 Others Radical scavenging activity n.a. EC50 = 8900000.0 nM PMID[21964183]
NPT87 Organism Aspergillus fumigatus Aspergillus fumigatus MIC80 > 64.0 ug.mL-1 DOI[10.1007/s00044-013-0470-2]
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans MIC80 > 64.0 ug.mL-1 DOI[10.1007/s00044-013-0470-2]
NPT1173 Organism Candida albicans SC5314 Candida albicans SC5314 MIC80 > 64.0 ug.mL-1 DOI[10.1007/s00044-013-0470-2]
NPT19 Organism Escherichia coli Escherichia coli IZ <= 7.0 mm PMID[28476568]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ <= 7.0 mm PMID[28476568]
NPT1574 Tissue Liver Homo sapiens Stability = 92.21 % PMID[27810591]
NPT1574 Tissue Liver Homo sapiens Stability = 0.46 % PMID[27810591]
NPT2 Others Unspecified n.a. Potency n.a. 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 27535.7 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. 61130.6 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 6387.5 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 48966.2 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 10000 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 39810.7 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 18832.2 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 10123.5 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 29847 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 24541.2 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 12744.8 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 23914.5 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. 4560.5 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 30895.6 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 21130 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 43641.2 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 10682.2 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 574.1 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 18995.9 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. IC50 > 100000.0 nM PMID[18251491]
NPT2 Others Unspecified n.a. Ratio IC50 < 1.24 n.a. PMID[18834112]
NPT2 Others Unspecified n.a. IC50 = 89900.0 nM PMID[20805028]
NPT2 Others Unspecified n.a. Ratio IC50 = 1.7 n.a. PMID[20805028]
NPT2 Others Unspecified n.a. Ratio IC50 = 0.27 n.a. PMID[20805028]
NPT2 Others Unspecified n.a. IC50 = 56200.0 nM PMID[21053896]
NPT1242 Organism Salmonella typhi Salmonella enterica subsp. enterica serovar Typhi MIC = 128.0 ug.mL-1 PMID[21215620]
NPT3152 Organism Shigella dysenteriae Shigella dysenteriae MIC = 512.0 ug.mL-1 PMID[21215620]
NPT314 Organism Bacillus cereus Bacillus cereus MIC = 85100000.0 nM PMID[21439691]
NPT186 Organism Candida tropicalis Candida tropicalis MIC80 > 64.0 ug.mL-1 DOI[10.1007/s00044-013-0470-2]
NPT2 Others Unspecified n.a. Ratio IC50 > 2.99 n.a. PMID[23685572]
NPT2 Others Unspecified n.a. AC50 n.a. 1000.0 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. AC50 n.a. 31622.8 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. AC50 n.a. 28183.8 nM PubChem BioAssay data set

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus Activity = 31.0 % PMID[27810240]





 Experimental ADME

Experiment Model Experiment Tissue ADME Type ADME Relation ADME Value ADME Unit Reference
Rattus norvegicus n.a. CLH = 373.0 uL/min PMID[26982623]
Rattus norvegicus n.a. T1/2 = 0.06667 hr PMID[26982623]
Homo sapiens n.a. CLH = 127.0 uL/min PMID[26982623]
Homo sapiens n.a. T1/2 = 0.1833 hr PMID[26982623]





 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
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 NPC52247 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.5 or Top200).

Similarity Score Similarity Level Natural Product ID
0.6585 Remote Similarity NPC277021
0.5581 Remote Similarity NPC601479
0.5476 Remote Similarity NPC247553
0.5208 Remote Similarity NPC608413
0.5111 Remote Similarity NPC602878

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC52247 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD422 Phase 2

Bioactivity similarity

  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