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Compound Detail

CHEMBL2333412

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NS(=O)(=O)c1c(F)c(F)cc(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333412
Phase Preclinical
Structure Type MOL
InChI Key MYYBXTFMTDFNCM-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

229.2
MW (Da)
0.89
ALogP
2
HBA
1
HBD
60.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H3F4NO2S
MW 229.15
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.28

Activity Summary

Kd 10 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Kd 8.62 8.185 2.4 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.96 7.44 11.0 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.7 7.44 20.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 7.54 7.46 29.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 6.48 6.355 333.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Kd = 2.4 nM 8.62 Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift... 23394791
Carbonic anhydrase 7 Kd = 11.0 nM 7.96 Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift... 23394791
Carbonic anhydrase 1 Kd = 18.0 nM 7.75 Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by isothermal ti... 23394791
Carbonic anhydrase 13 Kd = 20.0 nM 7.7 Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shif... 23394791
Carbonic anhydrase 2 Kd = 29.0 nM 7.54 Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by thermal shift... 23394791
Carbonic anhydrase 2 Kd = 42.0 nM 7.38 Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by isothermal ti... 23394791
Carbonic anhydrase 13 Kd = 66.0 nM 7.18 Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by isothermal t... 23394791
Carbonic anhydrase 7 Kd = 121.0 nM 6.92 Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by isothermal ti... 23394791
Carbonic anhydrase 12 Kd = 333.0 nM 6.48 Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shif... 23394791
Carbonic anhydrase 12 Kd = 588.0 nM 6.23 Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by isothermal t... 23394791

Literature References

PubMed DOI Target Context # Activities
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 13 2
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 12 2
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 7 2
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 2 2
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 1 2

Data from ChEMBL 36 via Core Engine