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Compound Detail

CHEMBL4214894

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NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214894
Phase Preclinical
Structure Type MOL
InChI Key JFFJZAFZPSZSOW-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

486.0
MW (Da)
4.55
ALogP
6
HBA
1
HBD
95.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20ClN3O3S2
MW 486.02
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.71

Activity Summary

Kd 24 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 10.15 9.15 0.1 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.92 8.81 0.1 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.92 8.75 0.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.76 7.65 1.8 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.45 7.375 3.6 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.38 7.455 4.2 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.01 6.895 9.7 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 7.97 6.785 10.7 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.81 6.755 15.5 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 7.8 6.38 15.8 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.55 6.635 27.9 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.47 5.255 341.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Kd = 0.07 nM 10.15 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 14 Kd = 0.12 nM 9.92 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 9 Kd = 0.12 nM 9.92 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 12 Kd = 1.75 nM 8.76 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 2 Kd = 3.56 nM 8.45 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 13 Kd = 4.17 nM 8.38 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 7.14 nM 8.15 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 7 Kd = 9.73 nM 8.01 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 4 Kd = 10.7 nM 7.97 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 15.5 nM 7.81 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 6 Kd = 15.8 nM 7.8 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 14 Kd = 20.0 nM 7.7 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 9 Kd = 26.3 nM 7.58 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 1 Kd = 27.9 nM 7.55 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 12 Kd = 286.0 nM 6.54 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 13 Kd = 294.0 nM 6.53 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 3 Kd = 341.0 nM 6.47 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 500.0 nM 6.3 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 7 Kd = 1670.0 nM 5.78 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 1 Kd = 1920.0 nM 5.72 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