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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3707367
CHEMBL3707367
Compound Name 2-(4-CHLORPHENOXY)-ETHANOL
ChEMBL Synonyms 2-(4-CHLORPHENOXY)-ETHANOL
Max Phase 0
Trade Names
Molecular Formula C8H9ClO2

Additional synonyms for CHEMBL3707367 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCOc1ccc(Cl)cc1
Standard InChI InChI=1S/C8H9ClO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2
Standard InChI Key GEGSSUSEWOHAFE-UHFFFAOYSA-N

Sources

  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL3707367

Molecule Features

CHEMBL3707367 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 2-(4-CHLORPHENOXY)-ETHANOL
The Cochrane Collaboration 2-(4-CHLORPHENOXY)-ETHANOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL3707367. 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
CHEMBL3593 Lanosterol synthase Homo sapiens 0.950
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.686
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.505
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.378
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.350
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.346
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.321
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 0.270
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.205



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3593 Lanosterol synthase Homo sapiens 0.951
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.763
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 0.695
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.373
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.306
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.276
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.226

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
172.6 172.0291 1.71 3 29.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.02 2.02 1 11 0.75

Structural Alerts

There are no structural alerts for CHEMBL3707367

Compound Cross References

ATC D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AE - Other antifungals for topical use
D01AE06 - 2-(4-chlorphenoxy)-ethanol

ChemSpider ChemSpider:GEGSSUSEWOHAFE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3707367



ACToR 1892-43-9
ChEBI 135944
DrugBank DB11368
DrugCentral 4328
eMolecules 884447
EPA CompTox Dashboard DTXSID1062047
FDA SRS Q73I5T98DA
IBM Patent System 511E7A3BAE746A6589EB2969D39BFCA9
Mcule MCULE-4863420880
MolPort MolPort-001-790-865
Nikkaji J54.935E
PubChem 15907
PubChem: Thomson Pharma 15437762
SureChEMBL SCHEMBL77500
ZINC ZINC000001586425

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