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Compound Detail

CHEMBL44238

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CCCCNC(C)c1csc(S(N)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL44238
Phase Preclinical
Structure Type MOL
InChI Key GZWJCAAQYGZHFZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

262.4
MW (Da)
1.85
ALogP
4
HBA
2
HBD
72.2
PSA (Ų)
0.77
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 C10H18N2O2S2
MW 262.40
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.49

Activity Summary

IC50 1 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 IC50 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 IC50 = 590.0 nM 6.23 Activity against human carbonic anhydrase II 8201598

Literature References

PubMed DOI Target Context # Activities
8201598 10.1021/jm00037a015 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine