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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 SID26747293 | SID26752896 | Chlorphenotane | DDT | Penticide | Dicophane | SID17389946 | Clofenotane | Chlorophenothane
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

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 Trials for Compound

Number of clinical trials registered at clinicaltrials.gov

Alternate Forms of Compound in ChEMBL


CHEMBL416898

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 0.848
CHEMBL6165 Urotensin-2 Homo sapiens 0.778
CHEMBL2335 Lysosomal Pro-X carboxypeptidase Homo sapiens 0.637
CHEMBL1255149 Lysosomal Pro-X carboxypeptidase Mus musculus 0.271

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 1.000
CHEMBL5493 Free fatty acid receptor 2 Homo sapiens 0.999
CHEMBL6165 Urotensin-2 Homo sapiens 0.846
CHEMBL2335 Lysosomal Pro-X carboxypeptidase Homo sapiens 0.660
CHEMBL4816 Serine/threonine-protein kinase AKT3 Homo sapiens 0.562
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.533

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Ro5 Violations #Rotatable Bonds Ro3 Med Chem Friendly Molecular Species
354.5 351.9147 6.33 1 3 No Yes -


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms Num Alerts QED Weighted
- - 6.32 6.32 2 19 1 0.57

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

ChemSpider ChemSpider:YVGGHNCTFXOJCH-UHFFFAOYSA-N
PubChem SID: 17389946 SID: 26747293 SID: 26752896
Wikipedia DDT

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL416898



KEGG Ligand C04623
ChEBI 16130
ZINC ZINC01530011
eMolecules 498545
IBM Patent System C348F5BD7118D84AC364D61A05796B5F
Patent US4344857 US5245091 US4277364 EP0232973A2 US4410402 EP0748296B1 EP0051161A1 WO1996020137A1 US4473558 EP0232973B1 EP0489140A1 US4673465 US5882835 US5762808 EP0989462A1 US5877389 US5243110 US4042498 EP0748296A1 WO1996035642A1 US5616253 US6146810 EP0593895B1 US4382813 EP0489140B1 EP0994392A3 US5212046 US5128232 US6107005 US5034304 US5611936 EP0383054B1 EP0799159A1 EP0055476A1 US5344748 EP0824504B1 US6083697 US4609646 US5391465 US4663364 US5118881 US5204225 WO1998052974A1
FDA SRS CIW5S16655
SureChem SureCN7181
Human Metabolome Database HMDB32127
PubChem: Thomson Pharma 14852170
PubChem 3036
NMRShiftDB 75421

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