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Compound Detail

CHEMBL4205044

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Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205044
Phase Preclinical
Structure Type MOL
InChI Key FOUZNIKKWIYYLK-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

377.9
MW (Da)
2.84
ALogP
5
HBA
1
HBD
95.0
PSA (Ų)
0.71
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 C17H16ClN3O3S
MW 377.85
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.97

Activity Summary

Kd 24 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 9.11 9.11 0.8 1
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.94 7.83 1.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.55 7.125 2.8 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.53 7.365 3.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.41 7.355 3.9 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.38 7.305 4.2 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.01 6.895 9.7 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.96 7.035 10.9 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 7.85 6.665 14.2 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.72 7.11 19.1 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.98 6.065 104.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.52 5.31 300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Kd = 0.77 nM 9.11 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 14 Kd = 1.16 nM 8.94 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 6 Kd = 2.84 nM 8.55 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 9 Kd = 2.95 nM 8.53 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 3.89 nM 8.41 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 2 Kd = 4.19 nM 8.38 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 7 Kd = 9.73 nM 8.01 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 13 Kd = 10.9 nM 7.96 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 4 Kd = 14.2 nM 7.85 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 12 Kd = 19.1 nM 7.72 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 1 Kd = 104.0 nM 6.98 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 14 Kd = 192.0 nM 6.72 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 3 Kd = 300.0 nM 6.52 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 12 Kd = 313.0 nM 6.5 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 500.0 nM 6.3 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 2 Kd = 588.0 nM 6.23 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 9 Kd = 625.0 nM 6.2 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 13 Kd = 769.0 nM 6.11 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 7 Kd = 1670.0 nM 5.78 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 6 Kd = 2000.0 nM 5.7 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