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Compound Detail

CHEMBL542496

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CC(=O)Nc1nnc(S(N)(=O)=O)s1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL542496
Phase Preclinical
Structure Type MOL
InChI Key PHPRKHXGABBPQQ-UHFFFAOYSA-N
Parent Compound CHEMBL20
Active Moiety CHEMBL20
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

222.2
MW (Da)
-0.86
ALogP
6
HBA
2
HBD
115.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C4H7ClN4O3S2
MW 258.71
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -2.49

Activity Summary

IC50 1 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase
CHEMBL2096971
 IC50 7.14 7.14 72.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase IC50 = 72.0 nM 7.14 Bovine erythrocyte carbonic anhydrase inhibitory activity of the compound. 1479580

Literature References

PubMed DOI Target Context # Activities
1479580 10.1021/jm00104a003 No relevant target 2
1479580 10.1021/jm00104a003 ADMET 1
1479580 10.1021/jm00104a003 Carbonic anhydrase 1
1479580 10.1021/jm00104a003 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine