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Compound Detail

CHEMBL4566236

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NS(=O)(=O)c1cc(C(=O)NCCO)c([S+]([O-])c2ccccc2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4566236
Phase Preclinical
Structure Type MOL
InChI Key WMAKPMGOFNHAFL-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

447.3
MW (Da)
0.99
ALogP
5
HBA
3
HBD
132.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15BrN2O5S2
MW 447.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.87

Activity Summary

Kd 24 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.3 9.075 0.1 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.3 9.035 0.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.15 8.95 0.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.85 8.645 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.74 8.57 0.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.64 8.36 0.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.92 7.405 1.2 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.92 7.905 1.2 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.8 7.64 1.6 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.8 6.7 16.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.55 6.235 28.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.92 5.885 120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.05 nM 10.3 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 0.05 nM 10.3 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 0.07 nM 10.15 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 0.14 nM 9.85 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.18 nM 9.74 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 0.23 nM 9.64 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 1.6 nM 8.8 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 14.0 nM 7.85 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 16.0 nM 7.8 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 17.0 nM 7.77 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 18.0 nM 7.75 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 28.0 nM 7.55 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 36.0 nM 7.44 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 40.0 nM 7.4 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 84.0 nM 7.08 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 120.0 nM 6.92 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 130.0 nM 6.89 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 330.0 nM 6.48 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053

Literature References

PubMed DOI Target Context # Activities
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 1 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 2 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 3 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 4 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5A, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5B, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 6 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 7 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 9 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 12 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 13 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 14 2
31740053 10.1016/j.ejmech.2019.111825 No relevant target 1

Data from ChEMBL 36 via Core Engine