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Compound Detail

CHEMBL3799945

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COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3799945
Phase Preclinical
Structure Type MOL
InChI Key QHALTIVQQSUKFD-UHFFFAOYSA-N
7
Targets
16
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
2.51
ALogP
4
HBA
2
HBD
81.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12F4N2O3S
MW 364.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.11

Activity Summary

Kd 16 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 9.0 7.7633 1.0 3
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.89 7.79 1.3 3
Carbonic anhydrase 1
CHEMBL4105955
 Kd 8.62 8.62 2.4 1
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.06 7.3467 8.7 3
Carbonic anhydrase 1
CHEMBL261
 Kd 7.6 7.405 25.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.23 6.3833 59.0 3
Carbonic anhydrase 12
CHEMBL3242
 Kd 6.48 6.48 330.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 2.0 10'8/M/s Homo sapiens
Ka 2.6 10'7/M/s Homo sapiens
Ka 2.5 10'6/M/s Homo sapiens
Ka 2.7 10'6/M/s Homo sapiens
Ka 2.4 10'6/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 1.0 nM 9.0 Binding affinity to human full length His-tagged CA2 (1 to 260 residues) express... 29466001
Carbonic anhydrase 9 Kd = 1.3 nM 8.89 Binding affinity to human CA9 catalytic domain expressed in mammalian expression... 29466001
Carbonic anhydrase 1 Kd = 2.4 nM 8.62 Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 13 Kd = 8.7 nM 8.06 Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid... 29466001
Carbonic anhydrase 9 Kd = 22.0 nM 7.66 Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based... 26805033
Carbonic anhydrase 1 Kd = 25.0 nM 7.6 Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 13 Kd = 50.0 nM 7.3 Binding affinity to human recombinant CA13 by fluorescence-based thermal shift a... 26805033
Carbonic anhydrase 7 Kd = 59.0 nM 7.23 Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 1 Kd = 61.0 nM 7.21 Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 2 Kd = 66.0 nM 7.18 Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 2 Kd = 77.0 nM 7.11 Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 9 Kd = 150.0 nM 6.82 Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surf... 26805033
Carbonic anhydrase 13 Kd = 210.0 nM 6.68 Binding affinity to human recombinant CA13 after 30 secs by surface plasmon reso... 26805033
Carbonic anhydrase 7 Kd = 250.0 nM 6.6 Binding affinity to human recombinant CA7 by fluorescence-based thermal shift as... 26805033
Carbonic anhydrase 12 Kd = 330.0 nM 6.48 Binding affinity to human recombinant CA12 catalytic domain by fluorescence-base... 26805033
Carbonic anhydrase 7 Kd = 4800.0 nM 5.32 Binding affinity to human recombinant CA7 after 30 secs by surface plasmon reson... 26805033

Literature References

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

Data from ChEMBL 36 via Core Engine