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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL398440
CHEMBL398440
Compound Name CHLOROXYLENOL
ChEMBL Synonyms Chloroxylenol
Max Phase 0
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

Molecule Features

CHEMBL398440 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

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 no structural alerts for CHEMBL398440

Alternate Forms of Compound in ChEMBL


CHEMBL398440

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 0.994
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.988
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.904
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.415
CHEMBL236 Delta opioid receptor Homo sapiens 0.288
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.262



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL242 Estrogen receptor beta Homo sapiens 0.985
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.954
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.702
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.381
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.290
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.275
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.227

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
156.6 156.0342 3.22 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

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: 26747913 SID: 26753722
Wikipedia Chloroxylenol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL398440



ACToR 88-04-0 94021-48-4
ChEBI 34393
eMolecules 491224
FDA SRS 0F32U78V2Q
IBM Patent System 7177A3D3D74C6AE259D644FE26A97248
IBM Patents US20080286409 EP1372685A1 US7259133 WO2006096239A1 EP1395117A1 WO2008021237A1 US7709023 WO2003092880A1 EP1478231B1 US20040147452 EP0565096A1 EP1247527A1 WO2008084461A1 WO1999048372A1 WO2009127339A1 US5541050 WO2010039627A2 US7722901 US5871763 US5747595 US5578436 US20100212074 US6376548 EP0606077B1 US5273868 US20070093551 EP1765304B1 US7776844 WO2010063415A1 US6075019 EP0495477B1 US6821042 US20100221780 US5565314 US20050084490 US5338654 EP1827125B1 US20070254824 US7524816 EP0488248B1 EP1064933A1 US20050021174 EP1239828A1 EP1259312A1 US5766328 US5326681 WO2003011214A2 WO2009090074A1 US20040091558 US20100310480 WO2010107794A2 WO1999052361A1 WO2003034900A2 WO1999063951A1 US20050276830 WO2008154494A1 US7405240 US5294524 WO2000053231A2 US5593682 US6956099 US20080102143 EP1998788A2 US5356977 EP2099294A1 US20050222276 US6090399 US5728756 EP2164454A1 WO2008008433A2 US5529895 US6521221 US4942029 US5286620 WO2008025698A1 WO2004037743A1 EP1613302B1 US5656286 US20100003198 WO2010105834A1 EP1296701A1 US20070202058 US6596325 WO2005107456A2 WO1994017661A1 US6652766 EP1761243B1 EP1174118A1 US7761147 EP1991624A2 US7297678 US20090130217 US20080207518 US5514527 WO2010029546A2 US20040030197 EP1479355A2 US20060293206 US5164289 US5968404
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 ZINC00001132

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