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Compound Detail

CHEMBL366729

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NS(=O)(=O)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366729
Phase Preclinical
Structure Type MOL
InChI Key ILLSOONBCBUBOD-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

226.1
MW (Da)
1.64
ALogP
2
HBA
1
HBD
60.2
PSA (Ų)
0.79
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 C6H5Cl2NO2S
MW 226.08
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -2.13

Activity Summary

Ki 4 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL2283
 Ki 8.6 7.56 2.5 2
Unchecked
CHEMBL612545
 Ki 6.39 6.39 407.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 2.512 nM 8.6 Binding affinity to bovine carbonic anhydrase 2 21130650
Carbonic anhydrase 2 Ki = 302.0 nM 6.52 Binding affinity to bovine carbonic anhydrase 2 21130650
Unchecked Ki = 407.38 nM 6.39 Inhibitory activity against carbonic anhydrase 15482943

Literature References

PubMed DOI Target Context # Activities
21130650 10.1016/j.bmcl.2010.11.050 Carbonic anhydrase 2 2
2709382 10.1021/jm00125a005 Carbonic anhydrase 1
15686889 10.1016/j.bmcl.2004.12.057 Unchecked 1
15686889 10.1016/j.bmcl.2004.12.057 ADMET 1
15686889 10.1016/j.bmcl.2004.12.057 No relevant target 1
15482943 10.1016/j.bmcl.2004.08.051 ADMET 1
15482943 10.1016/j.bmcl.2004.08.051 Unchecked 1
15482943 10.1016/j.bmcl.2004.08.051 No relevant target 1
321782 10.1021/jm00214a001 Unchecked 1

Data from ChEMBL 36 via Core Engine