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Compound Detail

CHEMBL2333417

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

Basic Information

ChEMBL ID CHEMBL2333417
Phase Preclinical
Structure Type MOL
InChI Key WZGGLNWNBUCLIP-UHFFFAOYSA-N
12
Targets
27
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
-0.34
ALogP
5
HBA
2
HBD
114.5
PSA (Ų)
0.58
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 C8H7F4NO5S2
MW 337.27
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.80

Activity Summary

Kd 27 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Kd 9.7 9.7 0.2 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.3 8.3 5.0 1
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.15 7.79 7.1 4
Carbonic anhydrase 9
CHEMBL3594
 Kd 7.85 7.38 14.0 4
Carbonic anhydrase 2
CHEMBL205
 Kd 7.77 7.77 17.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.66 7.66 22.0 1
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.54 7.4275 29.0 4
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.48 7.48 33.0 1
Carbonic anhydrase 6
CHEMBL3025
 Kd 7.17 7.17 67.0 1
Carbonic anhydrase 12
CHEMBL3242
 Kd 6.85 6.698 140.0 5
Carbonic anhydrase 4
CHEMBL3729
 Kd 6.8 6.8 160.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 6.54 6.54 290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Kd = 0.2 nM 9.7 Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by fluorescent therm... 25358084
Carbonic anhydrase 1 Kd = 0.2 nM 9.7 Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift... 23394791
Carbonic anhydrase 14 Kd = 5.0 nM 8.3 Inhibition of human carbonic anhydrase 14 at pH7 and 37 degC by fluorescent ther... 25358084
Carbonic anhydrase 7 Kd = 7.1 nM 8.15 Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift... 23394791
Carbonic anhydrase 7 Kd = 7.1 nM 8.15 Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by fluorescent therm... 25358084
Carbonic anhydrase 9 Kd = 14.0 nM 7.85 Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with ful... 25358084
Carbonic anhydrase 2 Kd = 17.0 nM 7.77 Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by thermal shift... 23394791
Carbonic anhydrase 2 Kd = 17.0 nM 7.77 Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by fluorescent therm... 25358084
Carbonic anhydrase 5B, mitochondrial Kd = 22.0 nM 7.66 Inhibition of human carbonic anhydrase 5B at pH7 and 37 degC by fluorescent ther... 25358084
Carbonic anhydrase 13 Kd = 29.0 nM 7.54 Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shif... 23394791
Carbonic anhydrase 13 Kd = 29.0 nM 7.54 Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by fluorescent ther... 25358084
Carbonic anhydrase 13 Kd = 32.0 nM 7.5 Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by isothermal titra... 25358084
Carbonic anhydrase 3 Kd = 33.0 nM 7.48 Inhibition of human carbonic anhydrase 3 at pH7 and 37 degC by fluorescent therm... 25358084
Carbonic anhydrase 7 Kd = 37.0 nM 7.43 Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by isothermal ti... 23394791
Carbonic anhydrase 7 Kd = 37.0 nM 7.43 Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by isothermal titrat... 25358084
Carbonic anhydrase 9 Kd = 50.0 nM 7.3 Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by fluorescent therm... 25358084
Carbonic anhydrase 9 Kd = 51.0 nM 7.29 Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titrat... 25358084
Carbonic anhydrase 6 Kd = 67.0 nM 7.17 Inhibition of human carbonic anhydrase 6 at pH7 and 37 degC by fluorescent therm... 25358084
Carbonic anhydrase 13 Kd = 74.0 nM 7.13 Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by isothermal t... 23394791
Carbonic anhydrase 9 Kd = 83.0 nM 7.08 Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with ful... 25358084

Literature References

PubMed DOI Target Context # Activities
25358084 10.1021/jm501003k Carbonic anhydrase 9 6
25358084 10.1021/jm501003k Carbonic anhydrase 12 4
25358084 10.1021/jm501003k Carbonic anhydrase 1 3
25358084 10.1021/jm501003k Carbonic anhydrase 2 3
25358084 10.1021/jm501003k Carbonic anhydrase 13 3
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
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 13 2
25358084 10.1021/jm501003k Carbonic anhydrase 7 2
25358084 10.1021/jm501003k Carbonic anhydrase 14 1
25358084 10.1021/jm501003k Carbonic anhydrase 6 1
25358084 10.1021/jm501003k Carbonic anhydrase 5B, mitochondrial 1
25358084 10.1021/jm501003k Carbonic anhydrase 5A, mitochondrial 1
25358084 10.1021/jm501003k Carbonic anhydrase 4 1
25358084 10.1021/jm501003k Carbonic anhydrase 3 1

Data from ChEMBL 36 via Core Engine