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Compound Detail

CHEMBL2333418

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CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333418
Phase Preclinical
Structure Type MOL
InChI Key LKPIFWBRFVJTMY-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

303.3
MW (Da)
2.39
ALogP
3
HBA
1
HBD
60.2
PSA (Ų)
0.53
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 C9H9F4NO2S2
MW 303.30
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.14

Activity Summary

Kd 14 meas. best 10.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Kd 10.48 10.48 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.48 8.8767 0.3 3
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.28 9.025 0.5 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.04 8.87 0.9 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.77 8.365 1.7 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.85 7.6567 14.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Kd = 0.033 nM 10.48 Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift... 23394791
Carbonic anhydrase 1 Kd = 0.033 nM 10.48 Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 7 Kd = 0.33 nM 9.48 Binding affinity to human recombinant CA7 by fluorescence-based thermal shift as... 26805033
Carbonic anhydrase 13 Kd = 0.53 nM 9.28 Binding affinity to human recombinant CA13 by fluorescence-based thermal shift a... 26805033
Carbonic anhydrase 2 Kd = 0.91 nM 9.04 Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 7 Kd = 1.1 nM 8.96 Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift... 23394791
Carbonic anhydrase 13 Kd = 1.7 nM 8.77 Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shif... 23394791
Carbonic anhydrase 9 Kd = 1.7 nM 8.77 Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based... 26805033
Carbonic anhydrase 2 Kd = 2.0 nM 8.7 Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by thermal shift... 23394791
Carbonic anhydrase 7 Kd = 6.5 nM 8.19 Binding affinity to human recombinant CA7 after 30 secs by surface plasmon reson... 26805033
Carbonic anhydrase 9 Kd = 11.0 nM 7.96 Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surf... 26805033
Carbonic anhydrase 12 Kd = 14.0 nM 7.85 Binding affinity to human recombinant CA12 catalytic domain by fluorescence-base... 26805033
Carbonic anhydrase 12 Kd = 19.0 nM 7.72 Binding affinity to human recombinant CA12 catalytic domain after 30 secs by sur... 26805033
Carbonic anhydrase 12 Kd = 40.0 nM 7.4 Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shif... 23394791

Literature References

PubMed DOI Target Context # Activities
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 7 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 9 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 12 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 1 2
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 2 2
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 13 2
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 13 1
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 12 1
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 7 1
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 2 1
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine