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Compound Detail

CHEMBL398440

CHLOROXYLENOL
🧪 Phase II
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🧪 Phase II
Cc1cc(O)cc(C)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL398440
Name CHLOROXYLENOL
Phase Phase II
Structure Type MOL
InChI Key OSDLLIBGSJNGJE-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Chloroxylenol Cloroxilenol NSC-4971 P-chloro-m-xylenol Parachlorometoxylenol
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
5
Known Names
1
Indications
1
Mechanisms

Molecular Properties

156.6
MW (Da)
2.66
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Year 1973

Extended Properties

Molecular Formula C8H9ClO
MW 156.61
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness 0.09

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Unknown - - ✓ ✓

Indications

Inflammation

ATC Classification

D08AE05
chloroxylenol
Level 1: DERMATOLOGICALS
Level 2: ANTISEPTICS AND DISINFECTANTS

Activity Summary

IC50 3 meas. best 5.74
Ki 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.93 5.93 1181.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.74 5.74 1829.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 IC50 5.73 5.73 1856.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 1181.0 nM 5.93 DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: ... -
Amine oxidase [flavin-containing] A IC50 = 1829.0 nM 5.74 DRUGMATRIX: Monoamine Oxidase MAO-A enzyme inhibition (substrate: Kynuramine) -
5-hydroxytryptamine receptor 2B IC50 = 1856.0 nM 5.73 DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 430
22285320 10.1016/j.bmcl.2012.01.025 Escherichia coli 6
22285320 10.1016/j.bmcl.2012.01.025 Staphylococcus epidermidis 4
22285320 10.1016/j.bmcl.2012.01.025 Staphylococcus aureus 4
22285320 10.1016/j.bmcl.2012.01.025 Pseudomonas aeruginosa 4
20014752 10.1021/tx900326k Hepatotoxicity 3
22285320 10.1016/j.bmcl.2012.01.025 Streptococcus pneumoniae 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
22285320 10.1016/j.bmcl.2012.01.025 Enterococcus faecalis 2
22285320 10.1016/j.bmcl.2012.01.025 Enterococcus faecium 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
22285320 10.1016/j.bmcl.2012.01.025 Stenotrophomonas maltophilia 2
22285320 10.1016/j.bmcl.2012.01.025 Acinetobacter baumannii 2
22285320 10.1016/j.bmcl.2012.01.025 Klebsiella pneumoniae 2
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1

Data from ChEMBL 36 via Core Engine