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Compound Detail

CHEMBL4204729

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NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204729
Phase Preclinical
Structure Type MOL
InChI Key GQFZORNDUUPFQK-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

299.7
MW (Da)
1.07
ALogP
5
HBA
1
HBD
95.0
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 C11H10ClN3O3S
MW 299.74
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.24

Activity Summary

Kd 24 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 9.85 8.865 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.44 8.26 0.4 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.75 7.325 1.8 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.45 7.34 3.5 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.16 7.045 6.9 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.02 6.855 9.6 2
Carbonic anhydrase 2
CHEMBL205
 Kd 7.96 6.885 11.0 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.74 6.815 18.2 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.73 6.625 18.6 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.11 6.055 77.7 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.12 6.12 750.0 1
Carbonic anhydrase 1
CHEMBL261
 Kd 5.79 5.79 1612.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Kd = 0.14 nM 9.85 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 4 Kd = 0.36 nM 9.44 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 6 Kd = 1.77 nM 8.75 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 14 Kd = 3.55 nM 8.45 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 7 Kd = 6.87 nM 8.16 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 9 Kd = 9.63 nM 8.02 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 2 Kd = 11.0 nM 7.96 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 13.3 nM 7.88 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 13 Kd = 18.2 nM 7.74 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 12 Kd = 18.6 nM 7.73 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 77.7 nM 7.11 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 4 Kd = 83.3 nM 7.08 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 14 Kd = 588.0 nM 6.23 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 3 Kd = 750.0 nM 6.12 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 7 Kd = 1180.0 nM 5.93 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 6 Kd = 1250.0 nM 5.9 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 13 Kd = 1280.0 nM 5.89 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 2 Kd = 1540.0 nM 5.81 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 1 Kd = 1612.0 nM 5.79 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 9 Kd = 2040.0 nM 5.69 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 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 1 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 2 2
29305297 10.1016/j.bmc.2017.12.035 No relevant target 1

Data from ChEMBL 36 via Core Engine