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Compound Detail

CHEMBL4208414

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CCc1nccn1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208414
Phase Preclinical
Structure Type MOL
InChI Key IMQFUBXBYVBNLS-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
1.63
ALogP
5
HBA
1
HBD
95.0
PSA (Ų)
0.84
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 C13H14ClN3O3S
MW 327.79
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.24

Activity Summary

Kd 24 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.5 7.39 3.2 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.33 7.335 4.7 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.23 7.065 5.9 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.21 6.785 6.2 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.05 7.125 8.9 2
Carbonic anhydrase 2
CHEMBL205
 Kd 7.91 6.835 12.3 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.81 6.695 15.4 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.76 6.65 17.5 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.54 6.485 28.8 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 7.32 6.14 47.5 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.42 5.5 382.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 3.18 nM 8.5 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 4.72 nM 8.33 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 9 Kd = 5.9 nM 8.23 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 6 Kd = 6.17 nM 8.21 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 13 Kd = 8.87 nM 8.05 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 2 Kd = 12.3 nM 7.91 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 7 Kd = 15.4 nM 7.81 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 12 Kd = 17.5 nM 7.76 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 28.8 nM 7.54 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 4 Kd = 47.5 nM 7.32 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 1 Kd = 382.0 nM 6.42 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 454.0 nM 6.34 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 14 Kd = 526.0 nM 6.28 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 13 Kd = 625.0 nM 6.2 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 9 Kd = 1250.0 nM 5.9 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 2 Kd = 1720.0 nM 5.76 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 7 Kd = 2630.0 nM 5.58 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 12 Kd = 2860.0 nM 5.54 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 3700.0 nM 5.43 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 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