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Compound Detail

CHEMBL4211504

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NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)c(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211504
Phase Preclinical
Structure Type MOL
InChI Key VMDQSCJPYHQIPE-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

334.2
MW (Da)
1.72
ALogP
5
HBA
1
HBD
95.0
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 C11H9Cl2N3O3S
MW 334.18
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.11

Activity Summary

Kd 24 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 9.06 8.31 0.9 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.65 7.775 2.2 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.64 7.77 2.3 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.24 7.32 5.8 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.06 6.88 8.7 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.04 7.21 9.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.94 7.26 11.4 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.71 6.845 19.7 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 7.69 6.75 20.4 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.2 6.39 62.6 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.94 5.97 115.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 5.9 5.22 1268.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Kd = 0.88 nM 9.06 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 7 Kd = 2.23 nM 8.65 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 14 Kd = 2.31 nM 8.64 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 9 Kd = 5.78 nM 8.24 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 6 Kd = 8.68 nM 8.06 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 9.07 nM 8.04 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 13 Kd = 11.4 nM 7.94 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 12 Kd = 19.7 nM 7.71 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 4 Kd = 20.4 nM 7.69 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 27.8 nM 7.56 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 62.6 nM 7.2 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 3 Kd = 115.0 nM 6.94 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 14 Kd = 125.0 nM 6.9 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 7 Kd = 125.0 nM 6.9 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 13 Kd = 263.0 nM 6.58 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 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 2 Kd = 417.0 nM 6.38 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 12 Kd = 1050.0 nM 5.98 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 1 Kd = 1268.0 nM 5.9 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 4 Kd = 1560.0 nM 5.81 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