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Compound Detail

CHEMBL120422

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CCCCCCCCCS(=O)(=O)C(F)S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120422
Phase Preclinical
Structure Type MOL
InChI Key YSDMFJZEBCKICD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
1.69
ALogP
4
HBA
1
HBD
94.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H22FNO4S2
MW 303.42
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 IC50 = 3.0 nM 8.52 Inhibitory activity against carbonic anhydrase II 12166932

Literature References

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

Data from ChEMBL 36 via Core Engine