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Compound Detail

CHEMBL1272188

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Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1272188
Phase Preclinical
Structure Type MOL
InChI Key TTXDYSSNPNOXIT-UHFFFAOYSA-N
12
Targets
28
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

363.8
MW (Da)
2.53
ALogP
5
HBA
1
HBD
95.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14ClN3O3S
MW 363.83
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.17

Activity Summary

Kd 28 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.8 7.69 1.6 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.46 7.47 3.5 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.39 7.205 4.1 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.32 7.155 4.8 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.25 7.0167 5.7 3
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.15 6.725 7.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 7.85 6.4167 14.2 3
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.84 6.3467 14.6 3
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.51 6.455 31.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.43 6.325 37.1 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.84 5.6133 145.0 3
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 1.57 nM 8.8 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 3.46 nM 8.46 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 4 Kd = 4.07 nM 8.39 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 9 Kd = 4.79 nM 8.32 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 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 6 Kd = 7.09 nM 8.15 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 14.2 nM 7.85 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 7 Kd = 14.6 nM 7.84 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 31.1 nM 7.51 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 12 Kd = 37.1 nM 7.43 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 1 Kd = 145.0 nM 6.84 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 14 Kd = 260.0 nM 6.58 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 333.0 nM 6.48 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 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 13 Kd = 400.0 nM 6.4 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 3 Kd = 750.0 nM 6.12 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 4 Kd = 952.0 nM 6.02 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 9 Kd = 1020.0 nM 5.99 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 2 Kd = 2000.0 nM 5.7 Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assa... 20926301
Carbonic anhydrase 2 Kd = 2000.0 nM 5.7 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 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