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Compound Detail

CHEMBL2011157

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NS(=O)(=O)c1cc(C(=O)CSc2ccccc2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011157
Phase Preclinical
Structure Type MOL
InChI Key YITQEZBTMWRRQL-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

341.8
MW (Da)
2.96
ALogP
4
HBA
1
HBD
77.2
PSA (Ų)
0.67
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 C14H12ClNO3S2
MW 341.84
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.08

Activity Summary

Kd 8 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 6.96 6.78 110.0 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 6.6 6.59 250.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 6.51 6.33 310.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.19 6.135 640.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 110.0 nM 6.96 Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titrati... 22440859
Carbonic anhydrase 13 Kd = 250.0 nM 6.6 Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift ass... 22440859
Carbonic anhydrase 2 Kd = 250.0 nM 6.6 Binding affinity to human recombinant carbonic anhydrase-2 by thermal shift assa... 22440859
Carbonic anhydrase 13 Kd = 260.0 nM 6.58 Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titrat... 22440859
Carbonic anhydrase 7 Kd = 310.0 nM 6.51 Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titrati... 22440859
Carbonic anhydrase 1 Kd = 640.0 nM 6.19 Binding affinity to human recombinant carbonic anhydrase-1 by isothermal titrati... 22440859
Carbonic anhydrase 7 Kd = 710.0 nM 6.15 Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assa... 22440859
Carbonic anhydrase 1 Kd = 830.0 nM 6.08 Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assa... 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