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Compound Detail

CHEMBL4210750

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Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Cl)c2cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210750
Phase Preclinical
Structure Type MOL
InChI Key KQWDYZRSOUJMMK-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

412.3
MW (Da)
3.49
ALogP
5
HBA
1
HBD
95.0
PSA (Ų)
0.66
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 C17H15Cl2N3O3S
MW 412.30
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.88

Activity Summary

Kd 24 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 9.85 9.095 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 7.94 7.11 11.5 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.89 7.02 12.8 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 7.81 6.945 15.4 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 7.8 6.88 16.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 7.76 6.58 17.4 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 7.43 6.485 37.3 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.33 6.645 47.2 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.23 6.415 59.4 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.13 6.265 74.9 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.59 5.62 255.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.47 5.79 341.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Kd = 0.14 nM 9.85 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 4.54 nM 8.34 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 2 Kd = 11.5 nM 7.94 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 7 Kd = 12.8 nM 7.89 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 14 Kd = 15.4 nM 7.81 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 9 Kd = 16.0 nM 7.8 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 6 Kd = 17.4 nM 7.76 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 4 Kd = 37.3 nM 7.43 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 13 Kd = 47.2 nM 7.33 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 59.4 nM 7.23 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 12 Kd = 74.9 nM 7.13 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 3 Kd = 255.0 nM 6.59 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 1 Kd = 341.0 nM 6.47 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 526.0 nM 6.28 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 7 Kd = 714.0 nM 6.15 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 14 Kd = 833.0 nM 6.08 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 13 Kd = 1090.0 nM 5.96 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 9 Kd = 1110.0 nM 5.96 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 2500.0 nM 5.6 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 4 Kd = 2860.0 nM 5.54 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