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Compound Detail

CHEMBL297821

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CCCCC(=O)c1csc(S(N)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL297821
Phase Preclinical
Structure Type MOL
InChI Key DKLJICMKPVFEQM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
1.77
ALogP
4
HBA
1
HBD
77.2
PSA (Ų)
0.81
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 C9H13NO3S2
MW 247.34
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 IC50 8.2 8.2 6.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 IC50 = 6.3 nM 8.2 Activity against human carbonic anhydrase II 8201598

Literature References

PubMed DOI Target Context # Activities
8201598 10.1021/jm00037a015 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine