Structure

Physi-Chem Properties

Molecular Weight:  149.05
Volume:  139.486
LogP:  -2.21
LogD:  -0.352
LogS:  -1.185
# Rotatable Bonds:  4
TPSA:  63.32
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  4

MedChem Properties

QED Drug-Likeness Score:  0.597
Synthetic Accessibility Score:  2.64
Fsp3:  0.8
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.747
MDCK Permeability:  8.956767487688921e-06
Pgp-inhibitor:  0.001
Pgp-substrate:  0.026
Human Intestinal Absorption (HIA):  0.008
20% Bioavailability (F20%):  0.002
30% Bioavailability (F30%):  0.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.605
Plasma Protein Binding (PPB):  11.972732543945312%
Volume Distribution (VD):  0.485
Pgp-substrate:  85.90115356445312%

ADMET: Metabolism

CYP1A2-inhibitor:  0.012
CYP1A2-substrate:  0.063
CYP2C19-inhibitor:  0.027
CYP2C19-substrate:  0.063
CYP2C9-inhibitor:  0.009
CYP2C9-substrate:  0.319
CYP2D6-inhibitor:  0.016
CYP2D6-substrate:  0.24
CYP3A4-inhibitor:  0.012
CYP3A4-substrate:  0.057

ADMET: Excretion

Clearance (CL):  9.051
Half-life (T1/2):  0.786

ADMET: Toxicity

hERG Blockers:  0.015
Human Hepatotoxicity (H-HT):  0.08
Drug-inuced Liver Injury (DILI):  0.018
AMES Toxicity:  0.011
Rat Oral Acute Toxicity:  0.101
Maximum Recommended Daily Dose:  0.013
Skin Sensitization:  0.147
Carcinogencity:  0.287
Eye Corrosion:  0.012
Eye Irritation:  0.105
Respiratory Toxicity:  0.235

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  Natural Product: NPC170739

Natural Product ID:  NPC170739
Common Name*:   (2R)-2-Azaniumyl-4-Methylsulfanylbutanoate
IUPAC Name:   (2R)-2-azaniumyl-4-methylsulfanylbutanoate
Synonyms:  
Standard InCHIKey:  FFEARJCKVFRZRR-SCSAIBSYSA-N
Standard InCHI:  InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
SMILES:  CSCC[C@H](C(=O)O)N
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1234268
PubChem CID:   6992109
84815
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:0004143] Methionine and derivatives

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. seed n.a. DOI[10.1007/s11418-005-0009-z]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/0003-9861(62)90112-1]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. DOI[10.1016/0006-291X(79)91731-5]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. leaf n.a. DOI[10.1016/S0031-9422(01)00320-X]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. DOI[10.1093/emboj/18.8.2021]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. DOI[10.3923/pjbs.2013.1138.1144]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[1091286]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[10977898]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[1100617]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[11035032]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. leaf n.a. PMID[11738417]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[11745165]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[11750815]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[12369847]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[12467448]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[12805358]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[12902239]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. ChEBI[131529]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[13610867]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[13831814]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[13835567]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[14389294]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[1449509]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[14607989]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[14973046]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[15031653]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[15292242]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[15375647]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[15610037]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[15744050]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[1644759]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[16630633]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[16850348]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[170247]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. leaf n.a. PMID[17262437]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[17439666]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[17765195]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[179975]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[18326559]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[19026742]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[19514719]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[19561621]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[21437340]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. fruit n.a. PMID[21462031]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[21988831]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[22031445]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[22289691]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[22855027]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Essential oil n.a. n.a. PMID[23163425]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[23537328]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[23676670]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[23865201]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[2405251]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[241475]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24206068]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[24305546]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. bulb n.a. PMID[24508058]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[24678285]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[24733517]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24783849]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[24831709]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24831709]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24939187]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24966042]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24967680]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[24981409]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[2543976]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[25650289]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[25700090]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota garlic skin n.a. n.a. PMID[25726329]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[25867074]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[26195826]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[26337258]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[26670289]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[26826371]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[2687322]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[29897754]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[30302998]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[318639]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[3283102]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[3289762]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[398096]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[4266242]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[4616942]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[4877125]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[4879561]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[4908789]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[5332408]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[5764336]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[6102982]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[6284709]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[6306574]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[6338507]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[7042909]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[7601837]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[767332]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[7929110]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[8017107]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[8350088]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[8798704]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[8852895]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[8852895]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[8971708]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[9470222]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. PMID[9748245]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. Database[FooDB]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Bulb n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Flower n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO784 Sinapis alba Species Brassicaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21845 Calvatia fenzlii Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17030 Calvatia lilacina Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14964 Calvatia gigantea Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21845 Calvatia fenzlii Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17030 Calvatia lilacina Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21845 Calvatia fenzlii Species Lycoperdaceae 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 NP ID 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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1157 Individual Protein L-type amino acid transporter 1 Homo sapiens IC50 = 120000.0 nM PMID[568479]
NPT1157 Individual Protein L-type amino acid transporter 1 Homo sapiens Inhibition = 56.0 % PMID[568479]
NPT1157 Individual Protein L-type amino acid transporter 1 Homo sapiens Activity = 110.0 % PMID[568479]
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency n.a. 11.9 nM PMID[568478]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 6.42 % PMID[568480]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 29.79 % PMID[568481]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 15.82 % PMID[568482]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.04 % PMID[568483]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.05 % PMID[568484]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC170739 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC193989
1.0 High Similarity NPC152451
0.9556 High Similarity NPC204364
0.9375 High Similarity NPC317815
0.9333 High Similarity NPC198196
0.9 High Similarity NPC102815
0.8913 High Similarity NPC49952
0.8913 High Similarity NPC136476
0.8571 High Similarity NPC114990
0.8222 Intermediate Similarity NPC168375
0.8222 Intermediate Similarity NPC326992
0.8222 Intermediate Similarity NPC121517
0.82 Intermediate Similarity NPC125736
0.8182 Intermediate Similarity NPC321419
0.8125 Intermediate Similarity NPC185755
0.8125 Intermediate Similarity NPC213876
0.8077 Intermediate Similarity NPC145235
0.8043 Intermediate Similarity NPC317691
0.8043 Intermediate Similarity NPC254482
0.8043 Intermediate Similarity NPC110533
0.8043 Intermediate Similarity NPC326808
0.7872 Intermediate Similarity NPC167986
0.7872 Intermediate Similarity NPC291186
0.7708 Intermediate Similarity NPC325097
0.7708 Intermediate Similarity NPC126925
0.7708 Intermediate Similarity NPC132307
0.7636 Intermediate Similarity NPC283786
0.7636 Intermediate Similarity NPC82239
0.7551 Intermediate Similarity NPC118459
0.7551 Intermediate Similarity NPC327698
0.7551 Intermediate Similarity NPC191136
0.7447 Intermediate Similarity NPC66043
0.7447 Intermediate Similarity NPC53449
0.74 Intermediate Similarity NPC228932
0.7333 Intermediate Similarity NPC116709
0.7333 Intermediate Similarity NPC21290
0.7333 Intermediate Similarity NPC272614
0.7255 Intermediate Similarity NPC118187
0.72 Intermediate Similarity NPC329263
0.717 Intermediate Similarity NPC319175
0.7115 Intermediate Similarity NPC318523
0.7059 Intermediate Similarity NPC306238
0.7059 Intermediate Similarity NPC248970
0.7 Intermediate Similarity NPC198301
0.6981 Remote Similarity NPC84636
0.6981 Remote Similarity NPC174246
0.6981 Remote Similarity NPC62045
0.6981 Remote Similarity NPC270805
0.6981 Remote Similarity NPC245027
0.6981 Remote Similarity NPC93888
0.6981 Remote Similarity NPC226027
0.6981 Remote Similarity NPC162620
0.6981 Remote Similarity NPC43204
0.6923 Remote Similarity NPC136159
0.6863 Remote Similarity NPC208793
0.6863 Remote Similarity NPC285322
0.6852 Remote Similarity NPC315977
0.6809 Remote Similarity NPC63621
0.6792 Remote Similarity NPC153370
0.6792 Remote Similarity NPC140872
0.6792 Remote Similarity NPC93081
0.6735 Remote Similarity NPC237525
0.6735 Remote Similarity NPC326212
0.6731 Remote Similarity NPC297220
0.6731 Remote Similarity NPC309658
0.6667 Remote Similarity NPC324825
0.6667 Remote Similarity NPC18188
0.6667 Remote Similarity NPC14778
0.6667 Remote Similarity NPC112890
0.6667 Remote Similarity NPC328378
0.6667 Remote Similarity NPC316231
0.6613 Remote Similarity NPC289691
0.6596 Remote Similarity NPC9294
0.6545 Remote Similarity NPC273330
0.6545 Remote Similarity NPC137958
0.6531 Remote Similarity NPC329545
0.6508 Remote Similarity NPC174304
0.6508 Remote Similarity NPC325597
0.6491 Remote Similarity NPC316889
0.6491 Remote Similarity NPC321118
0.6379 Remote Similarity NPC2801
0.6316 Remote Similarity NPC197087
0.6316 Remote Similarity NPC190184
0.6296 Remote Similarity NPC181588
0.6275 Remote Similarity NPC226265
0.6275 Remote Similarity NPC219143
0.6271 Remote Similarity NPC38463
0.6212 Remote Similarity NPC319046
0.6207 Remote Similarity NPC183845
0.6207 Remote Similarity NPC60672
0.6207 Remote Similarity NPC322091
0.6207 Remote Similarity NPC279661
0.6167 Remote Similarity NPC278209
0.6154 Remote Similarity NPC276294
0.614 Remote Similarity NPC155156
0.614 Remote Similarity NPC200550
0.6119 Remote Similarity NPC126779
0.6102 Remote Similarity NPC327831
0.6087 Remote Similarity NPC315897
0.6066 Remote Similarity NPC176164
0.6066 Remote Similarity NPC190385
0.6066 Remote Similarity NPC189301
0.6038 Remote Similarity NPC323974
0.6 Remote Similarity NPC325985
0.5968 Remote Similarity NPC321468
0.5968 Remote Similarity NPC254541
0.5968 Remote Similarity NPC317143
0.5968 Remote Similarity NPC316826
0.5968 Remote Similarity NPC327748
0.5957 Remote Similarity NPC114517
0.5902 Remote Similarity NPC318260
0.5902 Remote Similarity NPC317147
0.5893 Remote Similarity NPC327542
0.5893 Remote Similarity NPC227850
0.5873 Remote Similarity NPC329564
0.5873 Remote Similarity NPC327170
0.5833 Remote Similarity NPC322573
0.5806 Remote Similarity NPC302003
0.5806 Remote Similarity NPC245346
0.5806 Remote Similarity NPC11433
0.5789 Remote Similarity NPC286989
0.5778 Remote Similarity NPC126681
0.5763 Remote Similarity NPC329495
0.5714 Remote Similarity NPC276928
0.5714 Remote Similarity NPC316168
0.5714 Remote Similarity NPC64250
0.5714 Remote Similarity NPC101249
0.5714 Remote Similarity NPC321536
0.5714 Remote Similarity NPC320598
0.5714 Remote Similarity NPC268927
0.5625 Remote Similarity NPC143722
0.5625 Remote Similarity NPC177191
0.5625 Remote Similarity NPC68974

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC170739 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD9021 Approved
1.0 High Similarity NPD8802 Approved
1.0 High Similarity NPD8803 Clinical (unspecified phase)
0.9333 High Similarity NPD9020 Approved
0.898 High Similarity NPD8849 Clinical (unspecified phase)
0.8936 High Similarity NPD8873 Approved
0.8571 High Similarity NPD9025 Approved
0.8125 Intermediate Similarity NPD8801 Approved
0.8125 Intermediate Similarity NPD8982 Approved
0.8043 Intermediate Similarity NPD8215 Approved
0.8043 Intermediate Similarity NPD8214 Approved
0.7872 Intermediate Similarity NPD8805 Approved
0.7872 Intermediate Similarity NPD8804 Approved
0.7708 Intermediate Similarity NPD8798 Approved
0.7333 Intermediate Similarity NPD8210 Phase 3
0.7333 Intermediate Similarity NPD8211 Approved
0.7258 Intermediate Similarity NPD9452 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD8848 Approved
0.7115 Intermediate Similarity NPD8577 Discontinued
0.7059 Intermediate Similarity NPD8870 Approved
0.6981 Remote Similarity NPD9017 Approved
0.6981 Remote Similarity NPD8624 Approved
0.6981 Remote Similarity NPD9018 Approved
0.6981 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6923 Remote Similarity NPD2262 Clinical (unspecified phase)
0.6863 Remote Similarity NPD8610 Approved
0.6792 Remote Similarity NPD8808 Approved
0.6792 Remote Similarity NPD8809 Approved
0.6792 Remote Similarity NPD9213 Approved
0.6792 Remote Similarity NPD9214 Phase 3
0.6792 Remote Similarity NPD8614 Approved
0.6667 Remote Similarity NPD9044 Approved
0.6667 Remote Similarity NPD8623 Phase 1
0.6607 Remote Similarity NPD9386 Approved
0.6562 Remote Similarity NPD886 Clinical (unspecified phase)
0.6545 Remote Similarity NPD329 Discontinued
0.6545 Remote Similarity NPD8871 Approved
0.6545 Remote Similarity NPD8872 Phase 3
0.6508 Remote Similarity NPD348 Approved
0.6346 Remote Similarity NPD8869 Approved
0.6316 Remote Similarity NPD8851 Phase 1
0.6316 Remote Similarity NPD8785 Approved
0.6316 Remote Similarity NPD9420 Clinical (unspecified phase)
0.6296 Remote Similarity NPD8810 Clinical (unspecified phase)
0.6275 Remote Similarity NPD8216 Approved
0.6275 Remote Similarity NPD8609 Approved
0.6275 Remote Similarity NPD8217 Clinical (unspecified phase)
0.6212 Remote Similarity NPD4241 Registered
0.6212 Remote Similarity NPD337 Discontinued
0.6119 Remote Similarity NPD4242 Approved
0.6087 Remote Similarity NPD1825 Clinical (unspecified phase)
0.6066 Remote Similarity NPD9433 Approved
0.6066 Remote Similarity NPD9023 Clinical (unspecified phase)
0.6038 Remote Similarity NPD9019 Approved
0.5921 Remote Similarity NPD7643 Phase 1
0.5873 Remote Similarity NPD902 Approved
0.5806 Remote Similarity NPD8865 Approved
0.5789 Remote Similarity NPD8947 Approved
0.5789 Remote Similarity NPD8946 Approved
0.5778 Remote Similarity NPD7371 Approved
0.5738 Remote Similarity NPD8979 Approved
0.5738 Remote Similarity NPD8981 Clinical (unspecified phase)
0.5738 Remote Similarity NPD8980 Approved
0.5714 Remote Similarity NPD8209 Phase 2
0.5714 Remote Similarity NPD8866 Approved
0.5714 Remote Similarity NPD8208 Clinical (unspecified phase)
0.5714 Remote Similarity NPD8867 Approved
0.5714 Remote Similarity NPD8850 Approved
0.5652 Remote Similarity NPD1815 Discontinued
0.5606 Remote Similarity NPD1151 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

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