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Compound Detail

CHEMBL319397

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NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319397
Phase Preclinical
Structure Type MOL
InChI Key JOLVGDBQVXAKML-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
0.02
ALogP
5
HBA
2
HBD
114.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H14FNO5S2
MW 311.36
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 IC50 = 4.0 nM 8.4 Inhibitory activity against human carbonic anhydrase II using pH stat assay 1920359

Literature References

PubMed DOI Target Context # Activities
1920359 10.1021/jm00114a020 No relevant target 2
1920359 10.1021/jm00114a020 Carbonic anhydrase 2 1
1920359 10.1021/jm00114a020 ADMET 1

Data from ChEMBL 36 via Core Engine