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Compound Detail

CHEMBL2010998

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Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2010998
Phase Preclinical
Structure Type MOL
InChI Key HSMLEDGQPDVPFW-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
1.72
ALogP
6
HBA
1
HBD
103.0
PSA (Ų)
0.51
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 C14H15N3O3S2
MW 337.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.95

Activity Summary

Kd 14 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Kd 7.66 7.4367 22.0 3
Carbonic anhydrase 2
CHEMBL205
 Kd 7.48 7.4133 33.0 3
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.08 7.0167 83.0 3
Carbonic anhydrase 7
CHEMBL2326
 Kd 6.9 6.79 125.0 3
Carbonic anhydrase 12
CHEMBL3242
 Kd 6.04 6.04 909.0 1
Carbonic anhydrase 6
CHEMBL3025
 Kd 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Kd = 22.0 nM 7.66 Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assa... 22440859
Carbonic anhydrase 1 Kd = 22.2 nM 7.65 Binding affinity to human recombinant carbonic anhydrase 1 expressed in Escheric... 24103428
Carbonic anhydrase 2 Kd = 33.0 nM 7.48 Binding affinity to human recombinant carbonic anhydrase-2 by thermal shift assa... 22440859
Carbonic anhydrase 2 Kd = 33.3 nM 7.48 Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assa... 24103428
Carbonic anhydrase 2 Kd = 52.0 nM 7.28 Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titrati... 22440859
Carbonic anhydrase 13 Kd = 83.0 nM 7.08 Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift ass... 22440859
Carbonic anhydrase 13 Kd = 83.3 nM 7.08 Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift ass... 24103428
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 = 125.0 nM 6.9 Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assa... 24103428
Carbonic anhydrase 13 Kd = 130.0 nM 6.89 Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titrat... 22440859
Carbonic anhydrase 7 Kd = 130.0 nM 6.89 Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assa... 22440859
Carbonic anhydrase 7 Kd = 260.0 nM 6.58 Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titrati... 22440859
Carbonic anhydrase 12 Kd = 909.0 nM 6.04 Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift ass... 24103428
Carbonic anhydrase 6 Kd = 2500.0 nM 5.6 Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escheric... 24103428

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
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 13 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 12 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 7 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 6 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 2 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine