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Compound Detail

CHEMBL293684

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Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293684
Phase Preclinical
Structure Type MOL
InChI Key ALJIBYAVYRXEIV-KMKOMSMNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

290.2
MW (Da)
-0.88
ALogP
6
HBA
1
HBD
107.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H5F3N4O3S2
MW 290.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase
CHEMBL2095180
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase IC50 = 20.0 nM 7.7 Evaluated for its activity against carbonic anhydrase (CA) in anesthetized rabbi... 3669014

Literature References

PubMed DOI Target Context # Activities
3669014 10.1021/jm00394a021 No relevant target 2
3669014 10.1021/jm00394a021 Oryctolagus cuniculus 2
3669014 10.1021/jm00394a021 Carbonic anhydrase 1
3669014 10.1021/jm00394a021 ADMET 1

Data from ChEMBL 36 via Core Engine