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Compound Detail

CHEMBL423848

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NS(=O)(=O)c1nn2c(=O)n(CCCl)c(=O)nc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423848
Phase Preclinical
Structure Type MOL
InChI Key JARVWKSGUSNMOQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

311.7
MW (Da)
-1.80
ALogP
9
HBA
1
HBD
129.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H6ClN5O4S2
MW 311.73
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.84

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase
CHEMBL2095180
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase IC50 = 18.0 nM 7.75 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