Natural Product: NPC314496

Natural Product ID:  NPC314496
Common Name:   Endrin
IUPAC Name:  
Synonyms:  
Molecular Formula:   C12H8Cl6O
Standard InCHIKey:  DFBKLUNHFCTMDC-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2
Canonical SMILES:  ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO22810 Streptomyces Species Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 3981.1 nM PubChem BioAssay data set
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 50118.7 nM PubChem BioAssay data set
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT791 Individual Protein Cruzipain Trypanosoma cruzi Potency = 7943.3 nM PubChem BioAssay data set
NPT791 Individual Protein Cruzipain Trypanosoma cruzi Potency = 1584.9 nM PubChem BioAssay data set
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 10000 nM PubChem BioAssay data set
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 31622.8 nM PubChem BioAssay data set
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 10000 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 19952.6 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 79432.8 nM PubChem BioAssay data set
NPT98 Individual Protein HERG Homo sapiens Potency 35481.3 nM PubChem BioAssay data set
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 63095.7 nM PubChem BioAssay data set
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 42163.2 nM PubChem BioAssay data set
NPT158 Individual Protein Nuclear receptor subfamily 1 group I member 2 Rattus norvegicus Potency 50118.7 nM PubChem BioAssay data set
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency 14960.1 nM PubChem BioAssay data set
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency 13333.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 42163.2 nM PubChem BioAssay data set
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 107.28 % 23571415
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 120.96 % 23571415
NPT2 Others Unspecified Potency 12589.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 37578 nM PubChem BioAssay data set

  Similar Natural Products 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 NPC314496 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
0.679 Remote Similarity NPC262768
0.5652 Remote Similarity NPC313185

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC314496 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
0.6076 Remote Similarity NPD586 Phase 1

Structure

External Identifiers

PubChem CID   3048
ChEMBL   CHEMBL44072
ZINC  

Physicochemical Properties

Molecular Weight:  377.87
ALogP:  2.3381
MLogP:  2.01
XLogP:  3.005
# Rotatable Bonds:  6
Polar Surface Area:  12.53
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  19

Download Data

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Biological Activities  
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