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Compound Detail

CHEMBL2011154

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CCCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011154
Phase Preclinical
Structure Type MOL
InChI Key CLDNCMHZQXFDJO-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
2.44
ALogP
6
HBA
1
HBD
103.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N3O3S2
MW 365.48
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.54

Activity Summary

Kd 14 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 7.85 7.7567 14.0 3
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.72 7.6 19.0 3
Carbonic anhydrase 1
CHEMBL261
 Kd 7.38 7.11 41.7 3
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.0 6.9 100.0 3
Carbonic anhydrase 12
CHEMBL3242
 Kd 5.84 5.84 1430.0 1
Carbonic anhydrase 6
CHEMBL3025
 Kd 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 14.0 nM 7.85 Binding affinity to human recombinant carbonic anhydrase-2 by thermal shift assa... 22440859
Carbonic anhydrase 2 Kd = 14.3 nM 7.84 Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assa... 24103428
Carbonic anhydrase 13 Kd = 19.0 nM 7.72 Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titrat... 22440859
Carbonic anhydrase 2 Kd = 26.0 nM 7.58 Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titrati... 22440859
Carbonic anhydrase 13 Kd = 29.0 nM 7.54 Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift ass... 22440859
Carbonic anhydrase 13 Kd = 28.6 nM 7.54 Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift ass... 24103428
Carbonic anhydrase 1 Kd = 42.0 nM 7.38 Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assa... 22440859
Carbonic anhydrase 1 Kd = 41.7 nM 7.38 Binding affinity to human recombinant carbonic anhydrase 1 expressed in Escheric... 24103428
Carbonic anhydrase 7 Kd = 100.0 nM 7.0 Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assa... 22440859
Carbonic anhydrase 7 Kd = 100.0 nM 7.0 Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assa... 24103428
Carbonic anhydrase 7 Kd = 200.0 nM 6.7 Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titrati... 22440859
Carbonic anhydrase 1 Kd = 270.0 nM 6.57 Binding affinity to human recombinant carbonic anhydrase-1 by isothermal titrati... 22440859
Carbonic anhydrase 12 Kd = 1430.0 nM 5.84 Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift ass... 24103428
Carbonic anhydrase 6 Kd = 5000.0 nM 5.3 Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escheric... 24103428

Literature References

PubMed DOI Target Context # Activities
24103428 10.1016/j.bmc.2013.09.029 Unchecked 5
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