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Compound Detail

CHEMBL3113925

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NS(=O)(=O)c1ccccc1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3113925
Phase Preclinical
Structure Type MOL
InChI Key QGHWCGZQVFOHTG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

347.3
MW (Da)
1.04
ALogP
6
HBA
1
HBD
140.7
PSA (Ų)
0.50
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 C14H9N3O6S
MW 347.31
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.55

Activity Summary

Ki 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.43 5.43 3746.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 3746.0 nM 5.43 Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydr... 24513184

Literature References

PubMed DOI Target Context # Activities
24513184 10.1016/j.bmc.2014.01.031 Unchecked 2
24513184 10.1016/j.bmc.2014.01.031 Carbonic anhydrase 12 1
24513184 10.1016/j.bmc.2014.01.031 Carbonic anhydrase 9 1
24513184 10.1016/j.bmc.2014.01.031 Carbonic anhydrase 2 1
24513184 10.1016/j.bmc.2014.01.031 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine