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Compound Detail

CHEMBL2011158

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NS(=O)(=O)c1ccc(C(=O)CSc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011158
Phase Preclinical
Structure Type MOL
InChI Key PCPCFQQVMJBHMX-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
2.31
ALogP
4
HBA
1
HBD
77.2
PSA (Ų)
0.68
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 C14H13NO3S2
MW 307.40
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.71

Activity Summary

Kd 8 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Kd 8.17 7.585 6.7 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.04 7.575 9.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.3 7.075 50.0 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.17 6.86 67.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Kd = 6.7 nM 8.17 Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assa... 22440859
Carbonic anhydrase 2 Kd = 9.1 nM 8.04 Binding affinity to human recombinant carbonic anhydrase-2 by thermal shift assa... 22440859
Carbonic anhydrase 7 Kd = 50.0 nM 7.3 Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assa... 22440859
Carbonic anhydrase 13 Kd = 67.0 nM 7.17 Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift ass... 22440859
Carbonic anhydrase 2 Kd = 77.0 nM 7.11 Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titrati... 22440859
Carbonic anhydrase 1 Kd = 100.0 nM 7.0 Binding affinity to human recombinant carbonic anhydrase-1 by isothermal titrati... 22440859
Carbonic anhydrase 7 Kd = 140.0 nM 6.85 Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titrati... 22440859
Carbonic anhydrase 13 Kd = 280.0 nM 6.55 Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titrat... 22440859

Literature References

PubMed DOI Target Context # Activities
22440859 10.1016/j.ejmech.2012.02.050 Carbonic anhydrase 13 2
22440859 10.1016/j.ejmech.2012.02.050 Carbonic anhydrase 7 2
22440859 10.1016/j.ejmech.2012.02.050 Carbonic anhydrase 2 2
22440859 10.1016/j.ejmech.2012.02.050 Carbonic anhydrase 1 2

Data from ChEMBL 36 via Core Engine