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Compound Detail

CHEMBL4515586

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NS(=O)(=O)c1cc(C(=O)NCCO)c(SCCc2ccccc2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4515586
Phase Preclinical
Structure Type MOL
InChI Key XWTWKKFMRZDTAA-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
2.15
ALogP
5
HBA
3
HBD
109.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19BrN2O4S2
MW 459.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.27

Activity Summary

Kd 24 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 11.0 9.625 0.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.52 9.185 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.52 9.205 0.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.52 9.24 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.22 8.94 0.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 10.0 8.875 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.54 8.155 0.3 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.7 7.51 2.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.59 6.97 2.6 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.34 8.34 4.6 1
Carbonic anhydrase 1
CHEMBL261
 Kd 7.64 6.52 23.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.22 5.81 60.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.06 nM 10.22 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 0.1 nM 10.0 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 0.29 nM 9.54 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 2.0 nM 8.7 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 2.6 nM 8.59 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 4.6 nM 8.34 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 5.6 nM 8.25 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 11.0 nM 7.96 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 13.0 nM 7.89 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 14.0 nM 7.85 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 18.0 nM 7.75 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 22.0 nM 7.66 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 23.0 nM 7.64 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 60.0 nM 7.22 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 170.0 nM 6.77 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 480.0 nM 6.32 Binding affinity to recombinant human carbonic anhydrase 5a 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