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Compound Detail

CHEMBL23684

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NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23684
Phase Preclinical
Structure Type MOL
InChI Key AGZMQTIIZFXACL-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
1.04
ALogP
6
HBA
2
HBD
149.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11N3O6S2
MW 357.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.82

Activity Summary

Ki 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.0 7.45 10.0 2
Unchecked
CHEMBL612545
 Ki 7.75 6.51 18.0 3
Carbonic anhydrase 4
CHEMBL281
 Ki 7.66 7.66 22.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.51 6.095 31.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 10.0 nM 8.0 Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C 14971907
Unchecked Ki = 18.0 nM 7.75 Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C 14971907
Carbonic anhydrase 4 Ki = 22.0 nM 7.66 Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from ... 14971907
Carbonic anhydrase 1 Ki = 31.0 nM 7.51 Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I 14971907
Carbonic anhydrase 2 Ki = 125.0 nM 6.9 Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration ... 28025002
Unchecked Ki = 902.0 nM 6.04 Inhibition of Vibrio cholerae Gamma-carbonic anhydrase assessed as reduction in ... 28025002
Unchecked Ki = 1805.0 nM 5.74 Inhibition of Burkholderia pseudomallei Gamma-carbonic anhydrase assessed as red... 28025002
Carbonic anhydrase 1 Ki = 21000.0 nM 4.68 Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO... 28025002

Literature References

PubMed DOI Target Context # Activities
14971907 10.1021/jm031057+ Unchecked 2
28025002 10.1016/j.bmcl.2016.12.035 Unchecked 2
14971907 10.1021/jm031057+ Carbonic anhydrase 1 1
14971907 10.1021/jm031057+ Carbonic anhydrase 2 1
14971907 10.1021/jm031057+ Carbonic anhydrase 4 1
28025002 10.1016/j.bmcl.2016.12.035 Carbonic anhydrase 1 1
28025002 10.1016/j.bmcl.2016.12.035 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine