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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL398440
CHEMBL398440
Compound Name CHLOROXYLENOL
ChEMBL Synonyms CHLOROXYLENOL
Max Phase 4 (Approved)
Trade Names
Molecular Formula C8H9ClO

Additional synonyms for CHEMBL398440 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(O)cc(C)c1Cl
Standard InChI InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
Standard InChI Key OSDLLIBGSJNGJE-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL398440

Molecule Features

CHEMBL398440 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov CHLOROXYLENOL
The Cochrane Collaboration CHLOROXYLENOL

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 CHEMBL398440. 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
CHEMBL242 Estrogen receptor beta Homo sapiens 0.992
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.975
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.972
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.965
CHEMBL5658 Prostaglandin E synthase Homo sapiens 0.449
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.311
CHEMBL4860 Apoptosis regulator Bcl-2 Homo sapiens 0.235
CHEMBL4766 Pyruvate dehydrogenase kinase isoform 1 Homo sapiens 0.226
CHEMBL236 Delta opioid receptor Homo sapiens 0.223



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL242 Estrogen receptor beta Homo sapiens 0.981
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.930
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.889
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.876
CHEMBL4860 Apoptosis regulator Bcl-2 Homo sapiens 0.536
CHEMBL5658 Prostaglandin E synthase Homo sapiens 0.268
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.262
CHEMBL236 Delta opioid receptor Homo sapiens 0.214
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
156.6 156.0342 2.66 0 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.76 - 3.38 3.38 1 10 0.61

Structural Alerts

There are no structural alerts for CHEMBL398440

Compound Cross References

ATC D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AE - Phenol and derivatives
D08AE05 - chloroxylenol

ChemSpider ChemSpider:OSDLLIBGSJNGJE-UHFFFAOYSA-N
PubChem SID: 11532857 SID: 144204858 SID: 144212364 SID: 170465503 SID: 26747913 SID: 26753722
Wikipedia Chloroxylenol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL398440



ACToR 88-04-0 94021-48-4
ChEBI 34393
ChemicalBook CB2666624
DrugBank DB11121
DrugCentral 3094
eMolecules 491224
EPA CompTox Dashboard DTXSID0032316
FDA SRS 0F32U78V2Q
IBM Patent System 7177A3D3D74C6AE259D644FE26A97248
KEGG Ligand C14715
LINCS LSM-19962
Mcule MCULE-8065730786
MolPort MolPort-001-770-806
Nikkaji J4.285D
NMRShiftDB 20033035
PubChem 2723
PubChem: Thomson Pharma 15146953
SureChEMBL SCHEMBL34163
ZINC ZINC000000001132

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