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Compound Detail

CHEMBL65369

3-HYDROXYBENZOIC ACID
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O=C(O)c1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65369
Name 3-HYDROXYBENZOIC ACID
Phase Preclinical
Structure Type MOL
InChI Key IJFXRHURBJZNAO-UHFFFAOYSA-N
7
Targets
12
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

138.1
MW (Da)
1.09
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H6O3
MW 138.12
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness 0.33

Activity Summary

Ki 6 meas. best 6.22
IC50 3 meas. best 6.7
EC50 2 meas.
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 6.7 6.7 200.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.22 6.22 600.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.62 5.62 2370.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.5 5.5 3170.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.45 5.45 3530.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.34 5.34 4530.0 1
Carbonic anhydrase
CHEMBL1795125
 Ki 4.01 4.01 98300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 200.0 nM 6.7 Antihemorrhagic activity in ddY mouse assessed as inhibition of Protobothrops fl... 22047800
Carbonic anhydrase 2 Ki = 600.0 nM 6.22 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... 21282059
Carbonic anhydrase 1 Ki = 2370.0 nM 5.62 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... 21282059
Carbonic anhydrase 6 Ki = 3170.0 nM 5.5 Inhibition of human CA6 using 4-nitrophenylacetate substrate by esterase assay 21669522
Carbonic anhydrase 12 Ki = 3530.0 nM 5.45 Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... 21282059
Carbonic anhydrase 9 Ki = 4530.0 nM 5.34 Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... 21282059
Carbonic anhydrase Ki = 98300.0 nM 4.01 Inhibition of Dicentrarchus labrax CA using 4-nitrophenylacetate substrate by es... 21669522

Literature References

PubMed DOI Target Context # Activities
13215 10.1021/jm00211a010 No relevant target 4
24900716 10.1021/ml400014t Vitamin D3 receptor 2
12083872 10.1021/jf020088v Saccharomyces cerevisiae 2
- 10.1584/jpestics.G10-84 Ralstonia solanacearum 2
17258462 10.1016/j.bmc.2006.12.038 Unchecked 2
39190548 10.1021/acs.jmedchem.4c01165 Aurora kinase A/Targeting protein for Xklp2 2
21282059 10.1016/j.bmc.2011.01.016 Carbonic anhydrase 12 1
22047800 10.1016/j.bmc.2011.10.013 No relevant target 1
22047800 10.1016/j.bmc.2011.10.013 Mus musculus 1
21745700 10.1016/j.ejmech.2011.06.025 Tyrosine-protein phosphatase non-receptor type 1 1
21669522 10.1016/j.bmcl.2011.05.071 Carbonic anhydrase 1
21669522 10.1016/j.bmcl.2011.05.071 Carbonic anhydrase 6 1
8667357 10.1021/jm950589q ADMET 1
21282059 10.1016/j.bmc.2011.01.016 Carbonic anhydrase 9 1
21282059 10.1016/j.bmc.2011.01.016 Carbonic anhydrase 2 1
21282059 10.1016/j.bmc.2011.01.016 Carbonic anhydrase 1 1
18314336 10.1016/j.bmc.2008.02.041 Unchecked 1
8411009 10.1021/jm00072a012 Unchecked 1
9406595 10.1021/jm970479e Sialidase-3 1
1527790 10.1021/jm00096a014 ADMET 1

Data from ChEMBL 36 via Core Engine