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Compound Detail

CHEMBL539

ACETIC ACID
💊 Approved Drug
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💊 Approved Drug

Basic Information

ChEMBL ID CHEMBL539
Name ACETIC ACID
Phase Approved
Structure Type MOL
InChI Key QTBSBXVTEAMEQO-UHFFFAOYSA-N

Known Names

Acetasol Acetic Acetic acid Acetic acid component of acetasol hc , glacial Acetic acid component of orlex hc , glacial Acetic acid component of tridesilon , glacial Acetic acid component of vosol hc , glacial Acetic acid glacial Acetic acid, diluted Acetic acid, glacial Acetic acid, glacial component of tridesilon Acetic acid,glacial +18 more
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
20
Publications
30
Known Names
4
Indications

Molecular Properties

60.0
MW (Da)
0.09
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1982
Availability Prescription
Chirality Achiral

Routes of Administration

Topical

Flags

Natural Product

Extended Properties

Molecular Formula C2H4O2
MW 60.05
Aromatic Rings 0
Heavy Atoms 4
NP-Likeness 0.47

Indications

Inflammation Chemical and Drug Induced Liver Injury Skin Ulcer Wounds and Injuries

ATC Classification

G01AD02
acetic acid
Level 1: GENITO URINARY SYSTEM AND SEX HORMONES
Level 2: GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
S02AA10
acetic acid
Level 1: SENSORY ORGANS
Level 2: OTOLOGICALS

Activity Summary

Kd 3 meas. best 6.19
EC50 2 meas. best 4.92
IC50 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Lck
CHEMBL258
 Kd 6.19 6.04 640.0 2
Tyrosine-protein kinase Fyn
CHEMBL1841
 Kd 6.05 6.05 900.0 1
Free fatty acid receptor 3
CHEMBL5201
 EC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Lck Kd = 640.0 nM 6.19 Dissociation constant for binding to SH2 domain of p56 lck tyrosine kinase 10072676
Tyrosine-protein kinase Fyn Kd = 900.0 nM 6.05 Dissociation constant for binding to SH2 domain of Fyn protein kinase 10072676
Tyrosine-protein kinase Lck Kd = 1300.0 nM 5.89 Dissociation constant for binding to SH2 domain of p56 lck tyrosine kinase 10072676
Free fatty acid receptor 3 EC50 = 12000.0 nM 4.92 Agonist activity at human GPCR41 transfected in HEK293 cells assessed as [35S]GT... 28745893

Literature References

PubMed DOI Target Context # Activities
19837596 10.1016/j.bmc.2009.09.002 Caenorhabditis elegans 24
10425108 10.1021/jm990141f Mus musculus 18
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
20715837 10.1021/jf101827v Radish 9
20715837 10.1021/jf101827v Lolium rigidum 9
3599019 10.1021/jm00390a002 No relevant target 6
21903399 10.1016/j.bmc.2011.08.023 Unchecked 4
23136941 10.1021/jf3038874 Meloidogyne incognita 3
21903399 10.1016/j.bmc.2011.08.023 RAW264.7 3
20014752 10.1021/tx900326k Hepatotoxicity 3
20005104 10.1016/j.bmcl.2009.11.112 Free fatty acid receptor 2 2
21903399 10.1016/j.bmc.2011.08.023 DNA polymerase kappa 2
21903399 10.1016/j.bmc.2011.08.023 DNA polymerase lambda 2
14610227 10.1124/jpet.103.060194 Solute carrier organic anion transporter family member 2B1 2
19465932 10.1038/nchembio.179 Mus musculus 2
24249037 10.1007/s11095-013-1232-z No relevant target 2
10579833 10.1021/jm990361t Unchecked 2
894678 10.1021/jm00218a017 No relevant target 2
20925380 10.1021/jf1025345 Meloidogyne incognita 2
10072676 10.1021/jm980663f Tyrosine-protein kinase Lck 2

Data from ChEMBL 36 via Core Engine