Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1955873

THIOBENZOIC ACID
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
OC(=S)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1955873
Name THIOBENZOIC ACID
Phase Preclinical
Structure Type MOL
InChI Key UIJGNTRUPZPVNG-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

138.2
MW (Da)
1.92
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H6OS
MW 138.19
Aromatic Rings 1
Heavy Atoms 9
NP-Likeness -0.50

Activity Summary

Ki 24 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 13
CHEMBL3912
 Ki 5.88 5.88 1310.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.65 5.65 2250.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.63 5.63 2350.0 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.56 5.56 2770.0 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.34 5.34 4550.0 2
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.29 5.29 5100.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.25 5.25 5640.0 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.24 5.24 5740.0 2
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.23 5.23 5910.0 2
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.09 5.09 8100.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 4.97 4.97 10800.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 4.29 4.29 51000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 13 Ki = 1310.0 nM 5.88 Inhibition of human recombinant carbonic anhydrase 13 preincubated for 15 mins t... 22365761
Carbonic anhydrase 13 Ki = 1310.0 nM 5.88 Inhibition of human recombinant carbonic anhydrase 13 preincubated for 15 mins t... 22365761
Carbonic anhydrase 5A, mitochondrial Ki = 2250.0 nM 5.65 Inhibition of human recombinant carbonic anhydrase 5A preincubated for 15 mins t... 22365761
Carbonic anhydrase 5A, mitochondrial Ki = 2250.0 nM 5.65 Inhibition of human recombinant carbonic anhydrase 5A preincubated for 15 mins t... 22365761
Carbonic anhydrase 5B, mitochondrial Ki = 2350.0 nM 5.63 Inhibition of human recombinant carbonic anhydrase 5B preincubated for 15 mins t... 22365761
Carbonic anhydrase 5B, mitochondrial Ki = 2350.0 nM 5.63 Inhibition of human recombinant carbonic anhydrase 5B preincubated for 15 mins t... 22365761
Carbonic anhydrase 12 Ki = 2770.0 nM 5.56 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins t... 22365761
Carbonic anhydrase 12 Ki = 2770.0 nM 5.56 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins t... 22365761
Carbonic anhydrase 14 Ki = 4550.0 nM 5.34 Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins t... 22365761
Carbonic anhydrase 14 Ki = 4550.0 nM 5.34 Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins t... 22365761
Carbonic anhydrase 6 Ki = 5100.0 nM 5.29 Inhibition of human recombinant carbonic anhydrase 6 preincubated for 15 mins to... 22365761
Carbonic anhydrase 6 Ki = 5100.0 nM 5.29 Inhibition of human recombinant carbonic anhydrase 6 preincubated for 15 mins to... 22365761
Carbonic anhydrase 9 Ki = 5640.0 nM 5.25 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins to... 22365761
Carbonic anhydrase 9 Ki = 5640.0 nM 5.25 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins to... 22365761
Carbonic anhydrase 7 Ki = 5740.0 nM 5.24 Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins to... 22365761
Carbonic anhydrase 7 Ki = 5740.0 nM 5.24 Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins to... 22365761
Carbonic anhydrase 3 Ki = 5910.0 nM 5.23 Inhibition of human recombinant carbonic anhydrase 3 preincubated for 15 mins to... 22365761
Carbonic anhydrase 3 Ki = 5910.0 nM 5.23 Inhibition of human recombinant carbonic anhydrase 3 preincubated for 15 mins to... 22365761
Carbonic anhydrase 4 Ki = 8100.0 nM 5.09 Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins to... 22365761
Carbonic anhydrase 4 Ki = 8100.0 nM 5.09 Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins to... 22365761

Literature References

PubMed DOI Target Context # Activities
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 2 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 1 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 4 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 3 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 7 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 9 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 6 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 14 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 12 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 5B, mitochondrial 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 5A, mitochondrial 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 13 2
37000900 10.1021/acs.jmedchem.3c00108 Unchecked 1

Data from ChEMBL 36 via Core Engine