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Compound Detail

CHEMBL3797893

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NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3797893
Phase Preclinical
Structure Type MOL
InChI Key VVFJHOCIYNHEFY-UHFFFAOYSA-N
6
Targets
16
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
1.88
ALogP
3
HBA
1
HBD
63.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12F4N2O2S
MW 312.29
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.13

Activity Summary

Kd 16 meas. best 10.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Kd 10.54 10.54 0.0 1
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.77 8.49 0.2 3
Carbonic anhydrase 2
CHEMBL205
 Kd 9.72 8.7467 0.2 3
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.18 8.3267 0.7 3
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.04 8.4667 0.9 3
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.96 7.9267 1.1 3

Pharmacokinetic Data

Parameter Value Units Species
Ka 8.8 10'8/M/s Homo sapiens
Ka 4.9 10'7/M/s Homo sapiens
Ka 1.2 10'7/M/s Homo sapiens
Ka 1.1 10'8/M/s Homo sapiens
Ka 3.6 10'7/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Kd = 0.029 nM 10.54 Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 9 Kd = 0.17 nM 9.77 Binding affinity to human CA9 catalytic domain expressed in mammalian expression... 29466001
Carbonic anhydrase 2 Kd = 0.19 nM 9.72 Binding affinity to human full length His-tagged CA2 (1 to 260 residues) express... 29466001
Carbonic anhydrase 7 Kd = 0.66 nM 9.18 Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 13 Kd = 0.91 nM 9.04 Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid... 29466001
Carbonic anhydrase 12 Kd = 1.1 nM 8.96 Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic eq... 29466001
Carbonic anhydrase 13 Kd = 4.0 nM 8.4 Binding affinity to human recombinant CA13 by fluorescence-based thermal shift a... 26805033
Carbonic anhydrase 2 Kd = 4.5 nM 8.35 Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 7 Kd = 5.9 nM 8.23 Binding affinity to human recombinant CA7 by fluorescence-based thermal shift as... 26805033
Carbonic anhydrase 2 Kd = 6.8 nM 8.17 Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 9 Kd = 10.0 nM 8.0 Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surf... 26805033
Carbonic anhydrase 13 Kd = 11.0 nM 7.96 Binding affinity to human recombinant CA13 after 30 secs by surface plasmon reso... 26805033
Carbonic anhydrase 9 Kd = 20.0 nM 7.7 Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based... 26805033
Carbonic anhydrase 7 Kd = 27.0 nM 7.57 Binding affinity to human recombinant CA7 after 30 secs by surface plasmon reson... 26805033
Carbonic anhydrase 12 Kd = 33.0 nM 7.48 Binding affinity to human recombinant CA12 catalytic domain by fluorescence-base... 26805033
Carbonic anhydrase 12 Kd = 46.0 nM 7.34 Binding affinity to human recombinant CA12 catalytic domain after 30 secs by sur... 26805033

Literature References

PubMed DOI Target Context # Activities
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 2 4
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 13 4
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 9 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 2 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 13 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 7 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 12 3
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 1 2

Data from ChEMBL 36 via Core Engine