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Compound Detail

CHEMBL84151

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CN(C)OS(=O)(=O)c1ccc2nc(S(N)(=O)=O)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84151
Phase Preclinical
Structure Type MOL
InChI Key GSDAWLJEZSFKIV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
0.13
ALogP
8
HBA
1
HBD
119.7
PSA (Ų)
0.79
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 C9H11N3O5S3
MW 337.40
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.49

Activity Summary

IC50 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 IC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 IC50 = 1.2 nM 8.92 In vitro inhibition of human Carbonic Anhydrase II 2810337

Literature References

PubMed DOI Target Context # Activities
2810337 10.1021/jm00131a011 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine