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Compound Detail

CHEMBL4203615

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NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203615
Phase Preclinical
Structure Type MOL
InChI Key MMGNCOIFIVYOIY-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

364.9
MW (Da)
2.62
ALogP
4
HBA
1
HBD
80.5
PSA (Ų)
0.85
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 C17H17ClN2O3S
MW 364.85
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.76

Activity Summary

Kd 24 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.76 7.705 1.7 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.72 7.56 1.9 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.7 7.59 2.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.38 7.39 4.2 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.13 7.205 7.5 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.05 6.975 8.9 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 7.85 6.425 14.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 7.85 6.665 14.2 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.82 6.71 15.3 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.71 6.595 19.5 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.41 6.49 39.2 2
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 5B, mitochondrial Kd = 1.73 nM 8.76 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 9 Kd = 1.89 nM 8.72 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 14 Kd = 2.01 nM 8.7 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 4.16 nM 8.38 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 13 Kd = 7.47 nM 8.13 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 2 Kd = 8.9 nM 8.05 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 6 Kd = 14.2 nM 7.85 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 4 Kd = 14.2 nM 7.85 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 12 Kd = 15.3 nM 7.82 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 7 Kd = 19.5 nM 7.71 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 1 Kd = 39.2 nM 7.41 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 222.0 nM 6.65 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 14 Kd = 333.0 nM 6.48 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 9 Kd = 400.0 nM 6.4 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 400.0 nM 6.4 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 13 Kd = 526.0 nM 6.28 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 2 Kd = 1250.0 nM 5.9 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 12 Kd = 2500.0 nM 5.6 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 1 Kd = 2700.0 nM 5.57 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 14 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 13 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 12 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 9 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 7 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 6 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 5B, mitochondrial 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 5A, mitochondrial 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 4 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 3 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 2 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 1 2
29305297 10.1016/j.bmc.2017.12.035 No relevant target 1

Data from ChEMBL 36 via Core Engine