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Compound Detail

CHEMBL4539233

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NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4539233
Phase Preclinical
Structure Type MOL
InChI Key MOQPYUBNCWCUAP-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
2.24
ALogP
5
HBA
3
HBD
109.5
PSA (Ų)
0.63
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 C15H21BrN2O4S2
MW 437.38
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.22

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 9.7 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 11.0 9.8 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.22 9.055 0.1 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.92 8.76 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.77 8.49 0.2 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.64 8.62 0.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.8 7.275 1.6 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.77 8.77 1.7 1
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.7 8.7 2.0 1
Carbonic anhydrase 1
CHEMBL261
 Kd 8.12 7.1 7.6 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.07 6.98 8.6 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.04 5.725 92.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 0.06 nM 10.22 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.12 nM 9.92 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 0.17 nM 9.77 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 0.23 nM 9.64 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 1.6 nM 8.8 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 1.7 nM 8.77 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 2.0 nM 8.7 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 14 Kd = 2.5 nM 8.6 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 4.0 nM 8.4 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 7.6 nM 8.12 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 8.6 nM 8.07 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 13.0 nM 7.89 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 25.0 nM 7.6 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 25.0 nM 7.6 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 61.0 nM 7.21 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 92.0 nM 7.04 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 830.0 nM 6.08 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 1300.0 nM 5.89 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