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Compound Detail

CHEMBL203498

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CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203498
Phase Preclinical
Structure Type MOL
InChI Key YYGQCFRBGJXGDB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
2.43
ALogP
4
HBA
2
HBD
106.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N2O4S2
MW 368.48
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.58

Activity Summary

Ki 3 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase
CHEMBL4211
 Ki 7.22 7.22 60.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.92 6.92 119.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase Ki = 60.0 nM 7.22 Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow... 16539401
Carbonic anhydrase 2 Ki = 119.0 nM 6.92 Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase... 16539401
Carbonic anhydrase 1 Ki = 13000.0 nM 4.89 Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase... 16539401

Literature References

PubMed DOI Target Context # Activities
17482815 10.1016/j.bmcl.2007.04.063 Unchecked 2
16539401 10.1021/jm0512600 Carbonic anhydrase 1 1
16539401 10.1021/jm0512600 Carbonic anhydrase 2 1
16539401 10.1021/jm0512600 Carbonic anhydrase 1
16539401 10.1021/jm0512600 Unchecked 1
17482815 10.1016/j.bmcl.2007.04.063 Carbonic anhydrase 1 1
17482815 10.1016/j.bmcl.2007.04.063 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine