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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 Chlorphenotane | DDT | Dicophane | Chlorophenothane | Clofenotane | Penticide
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 Data

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

Structural Alerts

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

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 0.836
CHEMBL6165 Urotensin-2 Homo sapiens 0.762
CHEMBL2335 Lysosomal Pro-X carboxypeptidase Homo sapiens 0.632
CHEMBL1255149 Lysosomal Pro-X carboxypeptidase Mus musculus 0.334

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 0.835
CHEMBL2335 Lysosomal Pro-X carboxypeptidase Homo sapiens 0.640
CHEMBL4816 Serine/threonine-protein kinase AKT3 Homo sapiens 0.532
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.508
CHEMBL1255149 Lysosomal Pro-X carboxypeptidase Mus musculus 0.241

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

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
BindinDB 50410508
ChEBI 16130
eMolecules 498545
FDA SRS CIW5S16655
Human Metabolome Database HMDB32127
IBM Patent System C348F5BD7118D84AC364D61A05796B5F
IBM Patents US7504191 US7232205 US20060030622 EP0742490B1 US7531286 US7309122 US4696938 US20100239667 EP0051161A1 US4557929 US7070255 US7048368 US4160034 EP1790216A1 US6955939 US6899999 US4650590 WO1983001206A1 US20040265520 US4673465 US4094097 US5629135 EP1790216B1 US20060068335 US6855466 US6203965 US4174393 US3977966 US20020098574 US4923781 US4276179 US4056617 US20020195419 US6410209 EP0425703B1 EP0377175A2 US5354762 US5871765 US4329476 US20090208872 US7360883 EP0634696B1 US4028438 US20090148789 US20070257976 US4394386 US20060210785 US5700624 US5705175 WO2007117255A2 US20070161721 EP0338685B1 US5614351 US20100323292 EP1662257A1 US20060143718 US20030222960 US20040113961 EP2128706A1 EP0378873A1 US20070154844 EP0834770B1 EP1226160A2 US4410402 US5876899 US5541263 EP0534324B1 US20100068647 US7163970 EP0232973B1 US20010012598 EP0409689A2 US20050080153 US7091294 EP0378873B1 EP2152286A2 US4833266 EP0560504A1 US5081319 US5470984 US20040052968 EP1441256B1 EP0285025A2 US20100133200 US7718698 EP0392236B1 WO2004048400A1 US7585839 US20040048192 US7109162 EP0234944B1 US20080261330 US5053318 EP0732626B1 US20020051932 US20090023612 US7250397 US4663364 US7323284 US6607870
KEGG Ligand C04623
LINCS LSM-19015
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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