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

CHEMBL370526

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
NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370526
Phase Preclinical
Structure Type MOL
InChI Key BXGWKSJDQKSXDR-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
1.98
ALogP
3
HBA
3
HBD
101.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13N3O3S
MW 291.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.86

Activity Summary

Ki 8 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 9.05 7.935 0.9 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.0 7.225 10.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.85 6.795 14.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 6.35 6.085 449.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 0.89 nM 9.05 Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped... 34958217
Carbonic anhydrase 12 Ki = 10.0 nM 8.0 Inhibitory activity against human Carbonic anhydrase XII (hCA XII) 16168653
Carbonic anhydrase 9 Ki = 14.0 nM 7.85 Inhibitory activity against human Carbonic anhydrase IX (hCA IX) 16168653
Carbonic anhydrase 2 Ki = 150.0 nM 6.82 Inhibitory activity against human Carbonic anhydrase II (hCA II) 16168653
Carbonic anhydrase 12 Ki = 355.8 nM 6.45 Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stoppe... 34958217
Carbonic anhydrase 1 Ki = 449.4 nM 6.35 Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped... 34958217
Carbonic anhydrase 1 Ki = 1500.0 nM 5.82 Inhibitory activity against human Carbonic anhydrase I (hCA I) 16168653
Carbonic anhydrase 9 Ki = 1801.0 nM 5.74 Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped... 34958217

Literature References

PubMed DOI Target Context # Activities
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 1 1
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 2 1
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 9 1
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 12 1
34958217 10.1021/acs.jmedchem.1c01906 Carbonic anhydrase 1 1
34958217 10.1021/acs.jmedchem.1c01906 Carbonic anhydrase 2 1
34958217 10.1021/acs.jmedchem.1c01906 Carbonic anhydrase 9 1
34958217 10.1021/acs.jmedchem.1c01906 Carbonic anhydrase 12 1
34958217 10.1021/acs.jmedchem.1c01906 Unchecked 1

Data from ChEMBL 36 via Core Engine