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Compound Detail

CHEMBL4521683

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CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4521683
Phase Preclinical
Structure Type MOL
InChI Key YEPSGVPRNAGLAA-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

411.3
MW (Da)
1.71
ALogP
5
HBA
3
HBD
109.5
PSA (Ų)
0.45
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 C13H19BrN2O4S2
MW 411.34
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.36

Activity Summary

Kd 24 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.52 9.24 0.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.52 9.27 0.0 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 10.22 8.85 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.0 8.755 0.1 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.85 8.575 0.1 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.34 8.115 0.5 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.15 7.555 0.7 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.49 7.395 3.2 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.44 8.44 3.6 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.0 6.83 10.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.66 6.275 22.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.66 5.57 220.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 0.06 nM 10.22 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 0.1 nM 10.0 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 0.14 nM 9.85 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.46 nM 9.34 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 0.7 nM 9.15 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 3.2 nM 8.49 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 3.6 nM 8.44 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 12 Kd = 9.5 nM 8.02 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 10.0 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 11.0 nM 7.96 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 22.0 nM 7.66 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 31.0 nM 7.51 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 33.0 nM 7.48 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 50.0 nM 7.3 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 130.0 nM 6.89 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 220.0 nM 6.66 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 500.0 nM 6.3 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 1100.0 nM 5.96 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