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Compound Detail

CHEMBL95308

3,5-DIHYDROXYBENZOIC ACID
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O=C(O)c1cc(O)cc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95308
Name 3,5-DIHYDROXYBENZOIC ACID
Phase Preclinical
Structure Type MOL
InChI Key UYEMGAFJOZZIFP-UHFFFAOYSA-N

Known Names

3,5-Dihydroxybenzoicacid
8
Targets
11
Activities
4
Assay Types
0
PK Parameters
18
Publications
1
Known Names

Molecular Properties

154.1
MW (Da)
0.80
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.56
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 C7H6O4
MW 154.12
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness 0.80

Activity Summary

Ki 8 meas. best 6.29
EC50 1 meas.
IC50 1 meas.
Kd 1 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 6.29 6.29 510.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.26 6.26 550.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.19 6.19 650.0 1
Carbonic anhydrase
CHEMBL1795125
 Ki 5.67 5.67 2130.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.43 5.43 3670.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.36 5.36 4410.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.14 5.14 7170.0 1
Unchecked
CHEMBL612545
 Kd 4.74 4.74 18400.0 1
Unchecked
CHEMBL612545
 Ki 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 510.0 nM 6.29 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... 21282059
Carbonic anhydrase 1 Ki = 550.0 nM 6.26 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... 21282059
Carbonic anhydrase 14 Ki = 650.0 nM 6.19 Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat... 22668600
Carbonic anhydrase Ki = 2130.0 nM 5.67 Inhibition of Dicentrarchus labrax CA using 4-nitrophenylacetate substrate by es... 21669522
Carbonic anhydrase 12 Ki = 3670.0 nM 5.43 Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... 21282059
Carbonic anhydrase 9 Ki = 4410.0 nM 5.36 Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... 21282059
Carbonic anhydrase 7 Ki = 7170.0 nM 5.14 Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati... 22668600
Unchecked Kd = 18400.0 nM 4.74 Dissociation constant against dihydroorotate dehydrogenase 1A (1A DHOD) from Lac... 11520193
Unchecked Ki = 21000.0 nM 4.68 Inhibition constant against dihydroorotate dehydrogenase 1A (1A DHOD) from Lacto... 11520193

Literature References

PubMed DOI Target Context # Activities
3127544 10.1021/np50054a008 NON-PROTEIN TARGET 3
11520193 10.1021/jm015535x Unchecked 3
12083872 10.1021/jf020088v Saccharomyces cerevisiae 2
31255924 10.1016/j.ejmech.2019.06.059 Toll-like receptor 2 1
- 10.6019/CHEMBL3301361 ADMET 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 7 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 14 1
17927202 10.1021/jf070014p Hylobius abietis 1
24900524 10.1021/ml3000676 Hydroxycarboxylic acid receptor 2 1
24900524 10.1021/ml3000676 Hydroxycarboxylic acid receptor 1 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
21282059 10.1016/j.bmc.2011.01.016 Carbonic anhydrase 12 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
20598557 10.1016/j.bmc.2010.06.021 Albumin 1
18314336 10.1016/j.bmc.2008.02.041 Unchecked 1

Data from ChEMBL 36 via Core Engine