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Compound Detail

CHEMBL4593681

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NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4593681
Phase Preclinical
Structure Type MOL
InChI Key PRYBEVSATZDKFU-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

431.3
MW (Da)
1.97
ALogP
5
HBA
3
HBD
109.5
PSA (Ų)
0.65
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 C15H15BrN2O4S2
MW 431.33
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.37

Activity Summary

Kd 24 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 4
CHEMBL3729
 Kd 10.52 9.24 0.0 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.4 9.145 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.3 9.095 0.1 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.3 9.095 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.64 8.47 0.2 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.05 8.025 0.9 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.82 7.295 1.5 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.7 8.7 2.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.6 7.45 2.5 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.66 6.565 22.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.54 6.525 29.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.28 5.97 53.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 4 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 0.04 nM 10.4 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 0.05 nM 10.3 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 0.05 nM 10.3 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.23 nM 9.64 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 0.9 nM 9.05 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 1.5 nM 8.82 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 2.0 nM 8.7 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 2.5 nM 8.6 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 11.0 nM 7.96 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 13.0 nM 7.89 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 14 Kd = 13.0 nM 7.89 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 13.0 nM 7.89 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 22.0 nM 7.66 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 29.0 nM 7.54 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 50.0 nM 7.3 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 53.0 nM 7.28 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 100.0 nM 7.0 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 500.0 nM 6.3 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 1700.0 nM 5.77 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 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