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Compound Detail

CHEMBL43440

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NS(=O)(=O)c1cc(C(=O)c2ccccc2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43440
Phase Preclinical
Structure Type MOL
InChI Key WPZIJVHISQMQTJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
1.63
ALogP
4
HBA
1
HBD
77.2
PSA (Ų)
0.86
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 C11H9NO3S2
MW 267.33
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 IC50 8.17 8.17 6.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 IC50 = 6.8 nM 8.17 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