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Compound Detail

CHEMBL386049

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NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386049
Phase Preclinical
Structure Type MOL
InChI Key MRLVIVXGUGNENL-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
1.88
ALogP
4
HBA
3
HBD
89.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H12N2O3S2
MW 308.38
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.89

Activity Summary

Ki 10 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.19 8.19 6.4 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.04 8.04 9.1 3
Carbonic anhydrase 2
CHEMBL205
 Ki 7.8 7.8 16.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.1 7.1 79.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.94 6.94 114.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.56 6.56 276.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 6.4 nM 8.19 Inhibition of human CA12 by stopped-flow CO2 hydrase assay 24012377
Carbonic anhydrase 9 Ki = 9.1 nM 8.04 Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase... 16942027
Carbonic anhydrase 9 Ki = 9.1 nM 8.04 Inhibition of human carbonic anhydrase 9 by stopped flow technique 18348513
Carbonic anhydrase 9 Ki = 9.1 nM 8.04 Inhibition of human CA9 by stopped-flow CO2 hydrase assay 24012377
Carbonic anhydrase 2 Ki = 16.0 nM 7.8 Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase... 16942027
Carbonic anhydrase 2 Ki = 16.0 nM 7.8 Inhibition of human carbonic anhydrase 2 by stopped flow technique 18348513
Carbonic anhydrase 5A, mitochondrial Ki = 79.0 nM 7.1 Inhibition of human CA5A by stopped-flow CO2 hydrase assay 24012377
Carbonic anhydrase 5B, mitochondrial Ki = 114.0 nM 6.94 Inhibition of human CA5B by stopped-flow CO2 hydrase assay 24012377
Carbonic anhydrase 1 Ki = 276.0 nM 6.56 Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase... 16942027
Carbonic anhydrase 1 Ki = 276.0 nM 6.56 Inhibition of human carbonic anhydrase 1 by stopped flow technique 18348513

Literature References

PubMed DOI Target Context # Activities
18348513 10.1021/jm701526d Unchecked 2
16942027 10.1021/jm060531j Carbonic anhydrases; II & IX 1
16942027 10.1021/jm060531j Carbonic anhydrase 9 1
16942027 10.1021/jm060531j Carbonic anhydrase 2 1
16942027 10.1021/jm060531j Carbonic anhydrase 1 1
18348513 10.1021/jm701526d Carbonic anhydrase 1 1
18348513 10.1021/jm701526d Carbonic anhydrase 2 1
18348513 10.1021/jm701526d Carbonic anhydrase 9 1
18481843 10.1021/jm800121c Carbonic anhydrase 1 1
18481843 10.1021/jm800121c Carbonic anhydrase 2 1
18481843 10.1021/jm800121c Carbonic anhydrase 9 1
18481843 10.1021/jm800121c Carbonic anhydrase 12 1
24012377 10.1016/j.bmc.2013.08.011 Carbonic anhydrase 12 1
24012377 10.1016/j.bmc.2013.08.011 Carbonic anhydrase 9 1
24012377 10.1016/j.bmc.2013.08.011 Carbonic anhydrase 5B, mitochondrial 1
24012377 10.1016/j.bmc.2013.08.011 Carbonic anhydrase 5A, mitochondrial 1

Data from ChEMBL 36 via Core Engine