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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL416898
CHEMBL416898
Compound Name CHLOROPHENOTHANE
ChEMBL Synonyms CHLOROPHENOTHANE | CHLORPHENOTANE | DICOPHANE | PENTICIDE | CLOFENOTANE
Max Phase 0
Trade Names
Molecular Formula C14H9Cl5

Additional synonyms for CHEMBL416898 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
Standard InChI InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7- ...
Download InChI
Standard InChI Key YVGGHNCTFXOJCH-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL416898

Molecule Features

CHEMBL416898 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL416898. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 1.000
CHEMBL4816 Serine/threonine-protein kinase AKT3 Homo sapiens 0.865
CHEMBL6165 Urotensin-2 Homo sapiens 0.800
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.780
CHEMBL2335 Lysosomal Pro-X carboxypeptidase Homo sapiens 0.612
CHEMBL1255149 Lysosomal Pro-X carboxypeptidase Mus musculus 0.386



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 1.000
CHEMBL5493 Free fatty acid receptor 2 Homo sapiens 0.985
CHEMBL6165 Urotensin-2 Homo sapiens 0.841
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.614
CHEMBL2335 Lysosomal Pro-X carboxypeptidase Homo sapiens 0.584
CHEMBL4816 Serine/threonine-protein kinase AKT3 Homo sapiens 0.542
CHEMBL1255149 Lysosomal Pro-X carboxypeptidase Mus musculus 0.249

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
354.5 351.9147 6.33 3 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 1 0 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.32 6.32 2 19 0.57

Structural Alerts

There are 3 structural alerts for CHEMBL416898. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03A - ECTOPARASITICIDES, INCL. SCABICIDES
P03AB - Chlorine containing products
P03AB51 - clofenotane, combinations

P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03A - ECTOPARASITICIDES, INCL. SCABICIDES
P03AB - Chlorine containing products
P03AB01 - clofenotane

IRAC A - NERVE ACTION
A3 - SODIUM CHANNEL MODULATORS
A33B - DDT, METHOXYCHLOR
A33B1 - DDT
ChemSpider ChemSpider:YVGGHNCTFXOJCH-UHFFFAOYSA-N
PubChem SID: 144204627 SID: 144208693 SID: 144210387 SID: 170465529 SID: 17389946 SID: 26747293 SID: 26752896
Wikipedia DDT

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL416898



ACToR 50-29-3 13214-38-5
BindingDB 50410508
ChEBI 16130
eMolecules 498545
EPA CompTox Dashboard DTXSID4020375
FDA SRS CIW5S16655
Human Metabolome Database HMDB32127
IBM Patent System C348F5BD7118D84AC364D61A05796B5F
KEGG Ligand C04623
LINCS LSM-19015
Mcule MCULE-1446144401
Nikkaji J2.295K
NMRShiftDB 75421
PubChem 3036
PubChem: Thomson Pharma 14852170
SureChEMBL SCHEMBL7181
ZINC ZINC01530011

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YVGGHNCTFXOJCH-UHFFFAOYSA-N spacer
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