Structure

Physi-Chem Properties

Molecular Weight:  215.09
Volume:  200.653
LogP:  1.209
LogD:  0.948
LogS:  -1.788
# Rotatable Bonds:  2
TPSA:  69.19
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  6

MedChem Properties

QED Drug-Likeness Score:  0.746
Synthetic Accessibility Score:  4.156
Fsp3:  0.625
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -3.716
MDCK Permeability:  4.040514977532439e-05
Pgp-inhibitor:  0.0
Pgp-substrate:  0.022
Human Intestinal Absorption (HIA):  0.959
20% Bioavailability (F20%):  0.013
30% Bioavailability (F30%):  0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.762
Plasma Protein Binding (PPB):  30.100242614746094%
Volume Distribution (VD):  3.198
Pgp-substrate:  55.2266731262207%

ADMET: Metabolism

CYP1A2-inhibitor:  0.197
CYP1A2-substrate:  0.97
CYP2C19-inhibitor:  0.112
CYP2C19-substrate:  0.042
CYP2C9-inhibitor:  0.006
CYP2C9-substrate:  0.009
CYP2D6-inhibitor:  0.003
CYP2D6-substrate:  0.002
CYP3A4-inhibitor:  0.024
CYP3A4-substrate:  0.912

ADMET: Excretion

Clearance (CL):  8.851
Half-life (T1/2):  0.86

ADMET: Toxicity

hERG Blockers:  0.573
Human Hepatotoxicity (H-HT):  0.987
Drug-inuced Liver Injury (DILI):  0.538
AMES Toxicity:  0.128
Rat Oral Acute Toxicity:  0.413
Maximum Recommended Daily Dose:  0.107
Skin Sensitization:  0.922
Carcinogencity:  0.974
Eye Corrosion:  0.003
Eye Irritation:  0.44
Respiratory Toxicity:  0.949

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC233570

Natural Product ID:  NPC233570
Common Name*:   Atrazine
IUPAC Name:   6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
Synonyms:   Atrazine
Standard InCHIKey:  MXWJVTOOROXGIU-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
SMILES:  CCN=c1nc(Cl)[nH]c(=NC(C)C)[nH]1
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL15063
PubChem CID:   2256
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000002] Organoheterocyclic compounds
      • [CHEMONTID:0000098] Triazines
        • [CHEMONTID:0004105] 1,3,5-triazines
          • [CHEMONTID:0004639] Halo-S-triazines
            • [CHEMONTID:0004721] Chloro-s-triazines

*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
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. n.a. n.a. PMID[15516765]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. n.a. n.a. PMID[20973550]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. n.a. n.a. PMID[23700450]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. leaf n.a. PMID[23849114]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. n.a. n.a. PMID[24310066]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. seed n.a. PMID[25433632]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. seed n.a. PMID[26860358]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. n.a. PMID[31861466]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. n.a. Database[FooDB]
NPO8541 Oryza sativa Species Poaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO8541 Oryza sativa Species Poaceae Eukaryota Petiole n.a. n.a. Database[FooDB]
NPO8541 Oryza sativa Species Poaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO8541 Oryza sativa Species Poaceae Eukaryota Protoplast n.a. n.a. Database[FooDB]
NPO8541 Oryza sativa Species Poaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO8541 Oryza sativa Species Poaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. n.a. Database[FooDB]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. seed n.a. Database[MetaboLights]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8541 Oryza sativa Species Poaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8541 Oryza sativa Species Poaceae 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
NPT492 Cell Line Caco-2 Homo sapiens LogP app = -4.39 n.a. PMID[568365]
NPT492 Cell Line Caco-2 Homo sapiens LogP app = -4.45 n.a. PMID[568365]
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis EC50 > 112219.0 nM PMID[568368]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 15848.9 nM PMID[568368]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 7943.3 nM PMID[568369]
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 177.8 nM PMID[568369]
NPT71 Cell Line HEK293 Homo sapiens Potency n.a. 5623.4 nM PMID[568370]
NPT100 Individual Protein Glutaminase kidney isoform, mitochondrial Homo sapiens Potency n.a. 4466.8 nM PMID[568370]
NPT101 Individual Protein Glucagon-like peptide 1 receptor Homo sapiens Potency n.a. 11220.2 nM PMID[568370]
NPT158 Individual Protein Nuclear receptor subfamily 1 group I member 2 Rattus norvegicus Potency n.a. 89125.1 nM PMID[568369]
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency n.a. 2660.3 nM PMID[568369]
NPT3010 Individual Protein Triosephosphate isomerase, chloroplastic Secale cereale Inhibition = 26.5 % PMID[568371]
NPT3010 Individual Protein Triosephosphate isomerase, chloroplastic Secale cereale Activity = 7.2 nmol/sec PMID[568371]
NPT5357 Individual Protein Cytochrome b6-f complex subunit 4 Spinacia oleracea IC50 = 186.21 nM PMID[568379]
NPT5357 Individual Protein Cytochrome b6-f complex subunit 4 Spinacia oleracea IC50 = 281.84 nM PMID[568380]
NPT5357 Individual Protein Cytochrome b6-f complex subunit 4 Spinacia oleracea IC50 = 186.21 nM PMID[568381]
NPT5363 Individual Protein Chloroplast thylakoid membrane protein (psbA) Chenopodium album Selectivity ratio = 324.0 n.a. PMID[568382]
NPT5363 Individual Protein Chloroplast thylakoid membrane protein (psbA) Chenopodium album IC50 = 61659.5 nM PMID[568382]
NPT5363 Individual Protein Chloroplast thylakoid membrane protein (psbA) Chenopodium album IC50 = 190.55 nM PMID[568382]
NPT5357 Individual Protein Cytochrome b6-f complex subunit 4 Spinacia oleracea IC50 = 186.21 nM PMID[568382]
NPT5365 Individual Protein Photosystem Q(B) protein Poa annua Ratio > 625.0 n.a. PMID[568384]
NPT5365 Individual Protein Photosystem Q(B) protein Poa annua IC50 = 160.0 nM PMID[568384]
NPT5365 Individual Protein Photosystem Q(B) protein Poa annua IC50 > 100000.0 nM PMID[568384]
NPT160 Individual Protein TAR DNA-binding protein 43 Homo sapiens Potency n.a. 22387.2 nM PMID[568370]
NPT35 Others n.a. Log S = -3.55 n.a. PMID[568363]
NPT35 Others n.a. pKa < 2.0 n.a. PMID[568364]
NPT605 Organism Homo sapiens Homo sapiens log Kp = -5.56 cm/s PMID[568364]
NPT27 Others Unspecified log Pe = -4.21 cm/s PMID[568364]
NPT27 Others Unspecified Activity = 38.8 % PMID[568364]
NPT27 Others Unspecified Activity = 13.5 % PMID[568364]
NPT27 Others Unspecified LogP app = -4.53 n.a. PMID[568365]
NPT27 Others Unspecified Papp = 29.18 10^-6 cm/s PMID[568365]
NPT27 Others Unspecified Papp = 72.11 10^-6 cm/s PMID[568365]
NPT27 Others Unspecified LogP app = -4.14 n.a. PMID[568365]
NPT35 Others n.a. LogP = 2.61 n.a. PMID[568365]
NPT27 Others Unspecified R% = 3.0 % PMID[568365]
NPT35 Others n.a. LogP = 2.61 n.a. PMID[568366]
NPT615 Tissue Skin Homo sapiens log Kp = -5.56 n.a. PMID[568366]
NPT27 Others Unspecified log Pe = -4.21 n.a. PMID[568366]
NPT2 Others Unspecified IC50 = 930.0 nM PMID[568367]
NPT2 Others Unspecified EC50 > 112219.0 nM PMID[568368]
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency n.a. 89125.1 nM PMID[568370]
NPT2 Others Unspecified Potency n.a. 446.7 nM PMID[568370]
NPT130 Organism Digitaria sanguinalis Digitaria sanguinalis GI = 0.0 % PMID[568372]
NPT5273 Organism Stellaria media Stellaria media GI = 90.0 % PMID[568372]
NPT1641 Organism Lolium perenne Lolium perenne GI = 80.0 % PMID[568372]
NPT132 Organism Amaranthus retroflexus Amaranthus retroflexus GI = 100.0 % PMID[568372]
NPT130 Organism Digitaria sanguinalis Digitaria sanguinalis GI = 70.0 % PMID[568372]
NPT5273 Organism Stellaria media Stellaria media GI = 100.0 % PMID[568372]
NPT1641 Organism Lolium perenne Lolium perenne GI = 100.0 % PMID[568372]
NPT124 Organism Poa annua Poa annua GI = 0.0 % PMID[568372]
NPT1339 Organism Arabidopsis thaliana Arabidopsis thaliana GI = 99.0 % PMID[568372]
NPT117 Organism Echinochloa crus-galli Echinochloa crus-galli Inhibition = 100.0 % PMID[568372]
NPT193 Organism Brassica napus Brassica napus Inhibition = 100.0 % PMID[568372]
NPT596 Organism Lolium multiflorum Lolium multiflorum Drug uptake = 4.75 ppm PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Drug uptake = 2.26 ppm PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 10.0 % PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 31.0 % PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 25.0 % PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 24.0 % PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 103.0 % PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 35.0 % PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 26.0 % PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 37.0 % PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 27.0 % PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 36.0 % PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 15.0 % PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 21.0 % PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 15.0 % PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 20.0 % PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 26.0 % PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 20.0 % PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 28.0 % PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 40.0 % PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 0.74 uM/L PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 0.85 uM/L PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 0.057 uM/L PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 0.53 uM/L PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 0.55 uM/L PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 0.46 nmol/sec PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 0.71 nmol/sec PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 2.5 nmol/sec PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 1.7 nmol/sec PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 1.2 nmol/sec PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 1.0 nmol/sec PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 1.4 nmol/sec PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 1.0 nmol/sec PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 1.1 nmol/sec PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 1.5 nmol/sec PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 3.6 nmol/sec PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 3.5 nmol/sec PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 4.5 nmol/sec PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 5.7 nmol/sec PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 5.3 nmol/sec PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 5.5 nmol/sec PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 0.13 nmol/sec PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 0.1 nmol/sec PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 0.12 nmol/sec PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 0.11 nmol/sec PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 0.1 nmol/sec PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 12.2 nmol/sec PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 14.2 nmol/sec PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 15.0 nmol/sec PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 18.0 nmol/sec PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 23.5 nmol/sec PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 22.0 nmol/sec PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = -1.67 micromol/m2/s PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = -1.56 micromol/m2/s PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = -1.32 micromol/m2/s PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = -1.35 micromol/m2/s PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = -1.04 micromol/m2/s PMID[568373]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = -0.61 micromol/m2/s PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 0.9 micromol/m2/s PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 0.43 micromol/m2/s PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = -0.51 micromol/m2/s PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 0.0 micromol/m2/s PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = 0.22 micromol/m2/s PMID[568373]
NPT119 Organism Triticum aestivum Triticum aestivum Activity = -0.52 micromol/m2/s PMID[568373]
NPT35 Others n.a. LogD = 2.61 n.a. PMID[568374]
NPT35 Others n.a. pKa = 0.0 n.a. PMID[568374]
NPT35 Others n.a. logPapp = -4.53 n.a. PMID[568374]
NPT35 Others n.a. LogP = 2.61 n.a. PMID[568374]
NPT120 Organism Zea mays Zea mays Activity = 3.35 m PMID[568375]
NPT5355 Organism Echinochloa crus-galli var. formosensis Echinochloa crus-galli var. formosensis IC50 = 181.97 nM PMID[568377]
NPT5326 Organism Echinochloa oryzicola Echinochloa oryzicola Activity = 30.0 g PMID[568377]
NPT5355 Organism Echinochloa crus-galli var. formosensis Echinochloa crus-galli var. formosensis IC50 = 141253.75 nM PMID[568377]
NPT5356 Organism Amaranthus tuberculatus Amaranthus tuberculatus Activity = 1.0 % PMID[568378]
NPT5356 Organism Amaranthus tuberculatus Amaranthus tuberculatus Activity = 4.0 % PMID[568378]
NPT5356 Organism Amaranthus tuberculatus Amaranthus tuberculatus Activity = 81.0 % PMID[568378]
NPT5356 Organism Amaranthus tuberculatus Amaranthus tuberculatus Activity = 2.0 % PMID[568378]
NPT5356 Organism Amaranthus tuberculatus Amaranthus tuberculatus Activity = 8.0 % PMID[568378]
NPT5356 Organism Amaranthus tuberculatus Amaranthus tuberculatus Activity = 87.0 % PMID[568378]
NPT5356 Organism Amaranthus tuberculatus Amaranthus tuberculatus Activity = 5.0 % PMID[568378]
NPT5356 Organism Amaranthus tuberculatus Amaranthus tuberculatus Activity = 7.0 % PMID[568378]
NPT5356 Organism Amaranthus tuberculatus Amaranthus tuberculatus Activity = 14.0 % PMID[568378]
NPT5356 Organism Amaranthus tuberculatus Amaranthus tuberculatus Activity = 83.0 % PMID[568378]
NPT5324 Organism Monochoria vaginalis Monochoria vaginalis Activity = 100.0 % PMID[568380]
NPT5362 Organism Persicaria longiseta Persicaria longiseta Activity = 91.0 % PMID[568380]
NPT125 Organism Chenopodium album Chenopodium album Activity = 91.0 % PMID[568380]
NPT5326 Organism Echinochloa oryzicola Echinochloa oryzicola Activity = 91.0 % PMID[568380]
NPT5325 Organism Schoenoplectiella juncoides Schoenoplectiella juncoides Activity = 76.0 % PMID[568380]
NPT117 Organism Echinochloa crus-galli Echinochloa crus-galli Activity = 26.0 % PMID[568381]
NPT125 Organism Chenopodium album Chenopodium album Activity = 100.0 % PMID[568381]
NPT5273 Organism Stellaria media Stellaria media Activity = 100.0 % PMID[568381]
NPT5358 Organism Digitaria ciliaris Digitaria ciliaris Activity = 0.0 % PMID[568381]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 96.21 % PMID[568385]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 133.79 % PMID[568385]
NPT610 Others Molecular identity unknown Potency n.a. 79432.8 nM PMID[568386]
NPT610 Others Molecular identity unknown Potency n.a. 44668.4 nM PMID[568369]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 26.02 % PMID[568387]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.23 % PMID[568388]
NPT2 Others Unspecified Potency n.a. 68519.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 19269.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 76880.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 67.8 nM PubChem BioAssay data set
NPT28163 TISSUE Shoot Lolium multiflorum Drug uptake = 3.11 ppm PMID[568373]
NPT28163 TISSUE Shoot Lolium multiflorum Drug uptake = 4.22 ppm PMID[568373]
NPT28163 TISSUE Shoot Lolium multiflorum Drug uptake = 4.52 ppm PMID[568373]
NPT28163 TISSUE Shoot Lolium multiflorum Drug uptake = 5.9 ppm PMID[568373]
NPT28163 TISSUE Shoot Lolium multiflorum Drug uptake = 6.0 ppm PMID[568373]
NPT28164 TISSUE Shoot Triticum aestivum Drug uptake = 0.35 ppm PMID[568373]
NPT28164 TISSUE Shoot Triticum aestivum Drug uptake = 1.94 ppm PMID[568373]
NPT28164 TISSUE Shoot Triticum aestivum Drug uptake = 5.67 ppm PMID[568373]
NPT28164 TISSUE Shoot Triticum aestivum Drug uptake = 1.38 ppm PMID[568373]

☑ 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 NPC233570 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
0.7273 Intermediate Similarity NPC250284
0.7143 Intermediate Similarity NPC323113

  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 NPC233570 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
0.6977 Remote Similarity NPD9015 Phase 2
0.5909 Remote Similarity NPD9059 Approved
0.5625 Remote Similarity NPD9458 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