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Compound Detail

CHEMBL281376

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NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL281376
Phase Preclinical
Structure Type MOL
InChI Key PMNNJWNEWDGYIV-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
0.44
ALogP
6
HBA
2
HBD
115.0
PSA (Ų)
0.79
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 C9H8N4O3S2
MW 284.32
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -2.19

Activity Summary

Ki 9 meas. best 8.7
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.7 8.02 2.0 3
Carbonic anhydrase 4
CHEMBL281
 Ki 7.68 7.235 21.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 7.42 6.735 38.0 2
Unchecked
CHEMBL612545
 Ki 7.12 7.115 76.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 2.0 nM 8.7 Inhibitory effect on human Carbonic anhydrase II 11784136
Carbonic anhydrase 2 Ki = 15.0 nM 7.82 Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C 14971907
Carbonic anhydrase 4 Ki = 21.0 nM 7.68 Inhibitory effect on bovine Carbonic anhydrase IV 11784136
Carbonic anhydrase 2 Ki = 29.0 nM 7.54 Inhibition of human carbonic anhydrase 2 assessed as inhibition constant by stop... 36655133
Carbonic anhydrase 1 Ki = 38.0 nM 7.42 Inhibitory effect on human carbonic anhydrase I 11784136
Unchecked Ki = 76.0 nM 7.12 Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C 14971907
Unchecked Ki = 78.6 nM 7.11 Inhibition of His-tagged recombinant Neisseria gonorrhoeae alpha carbonic anhydr... 36655133
Carbonic anhydrase 4 Ki = 163.0 nM 6.79 Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from ... 14971907
Carbonic anhydrase 1 Ki = 900.0 nM 6.05 Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I 14971907

Literature References

PubMed DOI Target Context # Activities
14971907 10.1021/jm031057+ Unchecked 2
11784136 10.1021/jm0109199 Mus musculus 2
21044846 10.1016/j.bmc.2010.09.062 Endochitinase A1 2
36655133 10.1021/acsmedchemlett.2c00471 Unchecked 2
36655133 10.1021/acsmedchemlett.2c00471 Carbonic anhydrase 2 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
11784136 10.1021/jm0109199 Carbonic anhydrase 1 1
11784136 10.1021/jm0109199 Carbonic anhydrase 2 1
11784136 10.1021/jm0109199 Carbonic anhydrase 4 1
11784136 10.1021/jm0109199 No relevant target 1
32787141 10.1021/acs.jmedchem.0c00734 Enterococcus faecium 1

Data from ChEMBL 36 via Core Engine