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Compound Detail

CHEMBL42675

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CCCCCC/C(=N\OC)c1csc(S(N)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42675
Phase Preclinical
Structure Type MOL
InChI Key YGSATAKVHXFQCS-SDNWHVSQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
2.72
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H20N2O3S2
MW 304.44
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 IC50 8.33 8.33 4.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 IC50 = 4.7 nM 8.33 Activity against human carbonic anhydrase II 8201598

Literature References

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

Data from ChEMBL 36 via Core Engine