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Compound Detail

CHEMBL4215863

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NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215863
Phase Preclinical
Structure Type MOL
InChI Key IUJZGQBCUQCFFX-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

350.8
MW (Da)
2.23
ALogP
4
HBA
1
HBD
80.5
PSA (Ų)
0.86
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 C16H15ClN2O3S
MW 350.83
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.78

Activity Summary

Kd 24 meas. best 9.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.18 7.995 0.7 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.82 7.71 1.5 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.33 7.165 4.7 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.26 6.84 5.5 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.19 7.135 6.5 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.15 7.075 7.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.05 7.125 8.9 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.99 6.885 10.2 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.89 6.895 13.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.61 6.495 24.3 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.14 6.22 72.5 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 4 Kd = 0.66 nM 9.18 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 14 Kd = 1.51 nM 8.82 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 9 Kd = 4.72 nM 8.33 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 6 Kd = 5.46 nM 8.26 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 6.48 nM 8.19 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 2 Kd = 7.12 nM 8.15 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 13 Kd = 8.87 nM 8.05 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 12 Kd = 10.2 nM 7.99 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 13.0 nM 7.89 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 7 Kd = 24.3 nM 7.61 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 1 Kd = 72.5 nM 7.14 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 4 Kd = 154.0 nM 6.81 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 14 Kd = 250.0 nM 6.6 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 13 Kd = 625.0 nM 6.2 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 5B, mitochondrial Kd = 833.0 nM 6.08 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 9 Kd = 1000.0 nM 6.0 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 2 Kd = 1000.0 nM 6.0 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 1250.0 nM 5.9 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 12 Kd = 1670.0 nM 5.78 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 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