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Compound Detail

CHEMBL4207063

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NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207063
Phase Preclinical
Structure Type MOL
InChI Key YAIQQAHCNJQINN-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

384.2
MW (Da)
2.87
ALogP
5
HBA
1
HBD
95.0
PSA (Ų)
0.70
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 C15H11Cl2N3O3S
MW 384.24
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.02

Activity Summary

Kd 24 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 10.22 9.48 0.1 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.64 7.77 2.3 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.59 7.715 2.5 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.27 7.35 5.3 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.21 7.03 6.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.18 7.35 6.6 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 7.84 6.9 14.5 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.62 6.81 23.8 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.51 6.83 31.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.21 6.345 62.4 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.72 5.75 191.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.65 5.975 222.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Kd = 0.06 nM 10.22 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 1.82 nM 8.74 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 14 Kd = 2.31 nM 8.64 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 7 Kd = 2.55 nM 8.59 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 9 Kd = 5.35 nM 8.27 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 6 Kd = 6.11 nM 8.21 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 6.6 nM 8.18 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 4 Kd = 14.5 nM 7.84 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 23.8 nM 7.62 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 13 Kd = 31.0 nM 7.51 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 12 Kd = 62.4 nM 7.21 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 14 Kd = 125.0 nM 6.9 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 7 Kd = 143.0 nM 6.84 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 3 Kd = 191.0 nM 6.72 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 1 Kd = 222.0 nM 6.65 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 303.0 nM 6.52 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 9 Kd = 370.0 nM 6.43 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 13 Kd = 714.0 nM 6.15 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 1000.0 nM 6.0 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 4 Kd = 1110.0 nM 5.96 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