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Compound Detail

CHEMBL69114

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CN(C)Cc1cc(S(=O)(=O)c2ccc(S(N)(=O)=O)s2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69114
Phase Preclinical
Structure Type MOL
InChI Key RVWWILHTBSKSKO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
1.00
ALogP
7
HBA
2
HBD
117.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N2O5S3
MW 376.48
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 IC50 9.15 9.15 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 IC50 = 0.7 nM 9.15 Inhibitory activity against carbonic anhydrase II 12166932

Literature References

PubMed DOI Target Context # Activities
8340917 10.1021/jm00067a012 Carbonic anhydrase 2
12166932 10.1021/jm011112j Carbonic anhydrase 2 1
12166932 10.1021/jm011112j No relevant target 1

Data from ChEMBL 36 via Core Engine