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Compound Detail

CHEMBL2011000

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CCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011000
Phase Preclinical
Structure Type MOL
InChI Key YDVRPVACILZJFU-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
1.66
ALogP
6
HBA
1
HBD
103.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
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 -1.80

Activity Summary

Kd 14 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 7.9 7.6767 12.5 3
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.54 7.3933 28.6 3
Carbonic anhydrase 1
CHEMBL261
 Kd 7.52 7.3333 30.0 3
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.25 7.14 55.6 3
Carbonic anhydrase 12
CHEMBL3242
 Kd 6.0 6.0 1000.0 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 = 12.5 nM 7.9 Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assa... 24103428
Carbonic anhydrase 2 Kd = 13.0 nM 7.89 Binding affinity to human recombinant carbonic anhydrase-2 by thermal shift assa... 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 = 30.0 nM 7.52 Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assa... 22440859
Carbonic anhydrase 1 Kd = 30.3 nM 7.52 Binding affinity to human recombinant carbonic anhydrase 1 expressed in Escheric... 24103428
Carbonic anhydrase 7 Kd = 56.0 nM 7.25 Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assa... 22440859
Carbonic anhydrase 7 Kd = 55.6 nM 7.25 Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assa... 24103428
Carbonic anhydrase 2 Kd = 57.0 nM 7.24 Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titrati... 22440859
Carbonic anhydrase 13 Kd = 80.0 nM 7.1 Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titrat... 22440859
Carbonic anhydrase 1 Kd = 110.0 nM 6.96 Binding affinity to human recombinant carbonic anhydrase-1 by isothermal titrati... 22440859
Carbonic anhydrase 7 Kd = 120.0 nM 6.92 Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titrati... 22440859
Carbonic anhydrase 12 Kd = 1000.0 nM 6.0 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