ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL33845
CHEMBL33845
Compound Name DICHLOROPHEN
ChEMBL Synonyms DICHLOROPHEN | G-4
Max Phase 0
Trade Names
Molecular Formula C13H10Cl2O2

Additional synonyms for CHEMBL33845 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O
Standard InChI InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4 ...
Download InChI
Standard InChI Key MDNWOSOZYLHTCG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL33845

Molecule Features

CHEMBL33845 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov DICHLOROPHEN
The Cochrane Collaboration DICHLOROPHEN

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 CHEMBL33845. 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
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 0.999
CHEMBL6152 Alpha-synuclein Homo sapiens 0.997
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.994
CHEMBL1985 Glucagon receptor Homo sapiens 0.860
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.856
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.848
CHEMBL5485 D-amino-acid oxidase Homo sapiens 0.839
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.815
CHEMBL1900 Aldose reductase Homo sapiens 0.677
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.672
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.564
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.540
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.512
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 0.496
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.418
CHEMBL4068 Chymase Homo sapiens 0.381
CHEMBL242 Estrogen receptor beta Homo sapiens 0.347
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.308
CHEMBL244 Coagulation factor X Homo sapiens 0.302
CHEMBL2366505 Integrase Human immunodeficiency virus 1 0.253



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 1.000
CHEMBL6152 Alpha-synuclein Homo sapiens 0.995
CHEMBL1900 Aldose reductase Homo sapiens 0.964
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.957
CHEMBL1985 Glucagon receptor Homo sapiens 0.926
CHEMBL5485 D-amino-acid oxidase Homo sapiens 0.887
CHEMBL2980 Arachidonate 5-lipoxygenase Bos taurus 0.871
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.829
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.630
CHEMBL2366505 Integrase Human immunodeficiency virus 1 0.621
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.608
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.568
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.435
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.423
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.388
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.323
CHEMBL4068 Chymase Homo sapiens 0.321
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.313
CHEMBL242 Estrogen receptor beta Homo sapiens 0.247
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.242

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
269.1 268.0058 4 2 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.15 - 4.35 4.34 2 17 0.86

Structural Alerts

There are no structural alerts for CHEMBL33845

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P02 - ANTHELMINTICS
P02D - ANTICESTODALS
P02DX - Other anticestodals
P02DX02 - dichlorophen

ChemSpider ChemSpider:MDNWOSOZYLHTCG-UHFFFAOYSA-N
PubChem SID: 144204663 SID: 144208627 SID: 144213330 SID: 170465475 SID: 17389622 SID: 26747332 SID: 26747333 SID: 26752973 SID: 50105570 SID: 56422874 SID: 8139897
Wikipedia Dichlorophene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL33845



ACToR 97-23-4 1322-43-6 8017-86-5
BindingDB 50303912
Brenda 21831 12505 125361 155630
ChEBI 34689
ChemicalBook CB9111491
DrugCentral 863
eMolecules 480752
EPA CompTox Dashboard DTXSID6021824
FDA SRS T1J0JOU64O
IBM Patent System 46F918D45E69565BB524A5843FB02765
KEGG Ligand C14292
LINCS LSM-25663
Mcule MCULE-2962145672
MolPort MolPort-001-762-146
Nikkaji J4.946H
PubChem 3037
PubChem: Thomson Pharma 15343810
SureChEMBL SCHEMBL18052
ZINC ZINC000000056435

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