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Compound Detail

CHEMBL4207242

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Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207242
Phase Preclinical
Structure Type MOL
InChI Key AGMAPYKKSIMHTM-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

486.0
MW (Da)
4.99
ALogP
6
HBA
1
HBD
95.0
PSA (Ų)
0.39
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 C23H20ClN3O3S2
MW 486.02
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.75

Activity Summary

Kd 24 meas. best 9.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 9.33 8.335 0.5 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.47 7.31 3.4 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.42 7.31 3.8 2
Carbonic anhydrase 2
CHEMBL205
 Kd 7.69 6.615 20.3 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.23 6.115 58.4 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 7.08 5.655 83.4 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.06 5.95 87.5 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.02 6.1 94.6 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 6.71 5.655 194.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.54 5.62 290.0 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

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Kd = 0.47 nM 9.33 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 9 Kd = 3.37 nM 8.47 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 14 Kd = 3.77 nM 8.42 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 20.3 nM 7.69 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 45.4 nM 7.34 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 7 Kd = 58.4 nM 7.23 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 6 Kd = 83.4 nM 7.08 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 12 Kd = 87.5 nM 7.06 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 13 Kd = 94.6 nM 7.02 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 194.0 nM 6.71 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 1 Kd = 290.0 nM 6.54 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 14 Kd = 625.0 nM 6.2 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 9 Kd = 714.0 nM 6.15 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 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 2 Kd = 2860.0 nM 5.54 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 13 Kd = 6670.0 nM 5.18 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 7 Kd = 10000.0 nM 5.0 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 12 Kd = 14300.0 nM 4.84 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 1 Kd = 20000.0 nM 4.7 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 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