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Compound Detail

CHEMBL4216585

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NS(=O)(=O)c1cc(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4216585
Phase Preclinical
Structure Type MOL
InChI Key OFPBAPQNOPKYNZ-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

451.9
MW (Da)
4.40
ALogP
5
HBA
1
HBD
95.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18ClN3O3S
MW 451.94
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.52

Activity Summary

Kd 24 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 7.14 5.975 72.6 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 7.0 5.89 101.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 6.85 5.775 142.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 6.55 6.55 284.0 1
Carbonic anhydrase 13
CHEMBL3912
 Kd 6.31 5.385 489.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.12 6.12 750.0 1
Carbonic anhydrase 4
CHEMBL3729
 Kd 6.07 6.07 854.0 1
Carbonic anhydrase 7
CHEMBL2326
 Kd 5.93 5.93 1167.0 1
Carbonic anhydrase 12
CHEMBL3242
 Kd 5.91 5.91 1225.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 5.81 5.81 1554.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 5.68 5.68 2079.0 1
Carbonic anhydrase 1
CHEMBL261
 Kd 5.54 5.54 2901.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 72.6 nM 7.14 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 14 Kd = 101.0 nM 7.0 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 142.0 nM 6.85 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 6 Kd = 284.0 nM 6.55 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 13 Kd = 489.0 nM 6.31 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 3 Kd = 750.0 nM 6.12 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 4 Kd = 854.0 nM 6.07 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 7 Kd = 1167.0 nM 5.93 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 12 Kd = 1225.0 nM 5.91 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 1554.0 nM 5.81 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 2079.0 nM 5.68 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 1 Kd = 2901.0 nM 5.54 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 9 Kd = 15400.0 nM 4.81 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 14 Kd = 16700.0 nM 4.78 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 20000.0 nM 4.7 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 13 Kd = 34500.0 nM 4.46 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 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