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Compound Detail

CHEMBL4204892

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NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204892
Phase Preclinical
Structure Type MOL
InChI Key CUNWRSNMYCCCRX-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

375.8
MW (Da)
2.73
ALogP
5
HBA
1
HBD
95.0
PSA (Ų)
0.69
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 C17H14ClN3O3S
MW 375.84
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.90

Activity Summary

Kd 24 meas. best 9.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.03 7.92 0.9 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.61 7.555 2.4 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.5 7.34 3.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.23 7.155 5.9 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.19 7.265 6.5 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.02 6.6 9.5 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.02 6.835 9.5 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.89 6.77 13.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.83 6.835 14.8 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.23 6.125 58.3 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.73 5.515 187.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.14 5.22 725.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.93 nM 9.03 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 2.43 nM 8.61 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 9 Kd = 3.15 nM 8.5 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 2 Kd = 5.93 nM 8.23 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 13 Kd = 6.45 nM 8.19 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 6 Kd = 9.46 nM 8.02 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 4 Kd = 9.49 nM 8.02 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 7 Kd = 13.0 nM 7.89 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 14.8 nM 7.83 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 12 Kd = 58.3 nM 7.23 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 14 Kd = 154.0 nM 6.81 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 3 Kd = 187.0 nM 6.73 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 313.0 nM 6.5 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 13 Kd = 454.0 nM 6.34 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 9 Kd = 667.0 nM 6.18 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 1 Kd = 725.0 nM 6.14 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 833.0 nM 6.08 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 1430.0 nM 5.84 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 7 Kd = 2220.0 nM 5.65 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 4 Kd = 2220.0 nM 5.65 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 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