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Compound Detail

CHEMBL1272243

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CCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1272243
Phase Preclinical
Structure Type MOL
InChI Key TYAOADJQLFNTDS-UHFFFAOYSA-N
12
Targets
28
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

377.9
MW (Da)
2.78
ALogP
5
HBA
1
HBD
95.0
PSA (Ų)
0.69
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 C17H16ClN3O3S
MW 377.85
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.24

Activity Summary

Kd 28 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.89 7.78 1.3 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.57 7.405 2.7 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.45 7.025 3.5 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.4 6.9567 4.0 3
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.25 7.065 5.7 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.25 7.0167 5.7 3
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.16 7.17 6.9 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.01 6.52 9.8 3
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.96 6.85 11.1 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.89 6.835 13.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.98 5.76 104.0 3
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.33 6.33 469.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 1.29 nM 8.89 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 9 Kd = 2.7 nM 8.57 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 6 Kd = 3.55 nM 8.45 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 3.96 nM 8.4 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 13 Kd = 5.68 nM 8.25 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 4 Kd = 5.68 nM 8.25 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 6.93 nM 8.16 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 7 Kd = 9.75 nM 8.01 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 12 Kd = 11.1 nM 7.96 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 13.0 nM 7.89 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 1 Kd = 104.0 nM 6.98 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 14 Kd = 213.0 nM 6.67 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 13 Kd = 400.0 nM 6.4 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 13 Kd = 400.0 nM 6.4 Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift ass... 20926301
Carbonic anhydrase 3 Kd = 469.0 nM 6.33 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 556.0 nM 6.25 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 9 Kd = 571.0 nM 6.24 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 2 Kd = 600.0 nM 6.22 Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assa... 20926301
Carbonic anhydrase 5A, mitochondrial Kd = 667.0 nM 6.18 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 4 Kd = 1330.0 nM 5.88 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297

Literature References

PubMed DOI Target Context # Activities
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 9 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 1 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 2 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 3 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 4 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 5A, mitochondrial 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 5B, mitochondrial 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 6 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 7 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 12 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 13 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 14 2
20926301 10.1016/j.bmc.2010.09.016 Carbonic anhydrase 1 1
29305297 10.1016/j.bmc.2017.12.035 No relevant target 1
20926301 10.1016/j.bmc.2010.09.016 Carbonic anhydrase 13 1
20926301 10.1016/j.bmc.2010.09.016 Carbonic anhydrase 7 1
20926301 10.1016/j.bmc.2010.09.016 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine