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Compound Detail

CHEMBL4218335

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NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Sc2ccccc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4218335
Phase Preclinical
Structure Type MOL
InChI Key ROCHHIGKWGQARA-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

458.9
MW (Da)
3.87
ALogP
6
HBA
2
HBD
107.1
PSA (Ų)
0.47
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 C20H15ClN4O3S2
MW 458.95
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.87

Activity Summary

Kd 24 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.3 9.14 0.1 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.22 9.11 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.85 8.665 0.1 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.11 8.055 0.8 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 9.1 8.105 0.8 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.78 7.66 1.7 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.56 7.49 2.7 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.51 7.405 3.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.63 6.705 23.6 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.9 5.69 125.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 6.55 6.55 284.0 1
Carbonic anhydrase 1
CHEMBL261
 Kd 6.46 5.54 345.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.05 nM 10.3 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 14 Kd = 0.06 nM 10.22 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 4 Kd = 0.14 nM 9.85 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 0.78 nM 9.11 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 0.8 nM 9.1 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 7 Kd = 1.67 nM 8.78 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 2 Kd = 2.74 nM 8.56 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 12 Kd = 3.06 nM 8.51 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 14 Kd = 10.0 nM 8.0 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 9 Kd = 10.5 nM 7.98 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 13 Kd = 23.6 nM 7.63 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 4 Kd = 33.3 nM 7.48 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 76.9 nM 7.11 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 100.0 nM 7.0 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 3 Kd = 125.0 nM 6.9 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 6 Kd = 284.0 nM 6.55 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 7 Kd = 286.0 nM 6.54 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 1 Kd = 345.0 nM 6.46 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 385.0 nM 6.42 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 12 Kd = 500.0 nM 6.3 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