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Compound Detail

CHEMBL4582964

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NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)C2CCCCC2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4582964
Phase Preclinical
Structure Type MOL
InChI Key KAMTXXAPTZNHJT-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

469.4
MW (Da)
0.93
ALogP
6
HBA
3
HBD
143.6
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 C15H21BrN2O6S2
MW 469.38
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.09

Activity Summary

Kd 24 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.7 9.83 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.0 9.15 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.92 9.11 0.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.89 9.03 0.1 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.47 8.68 0.3 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.27 8.425 0.5 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.96 8.31 1.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.51 7.595 3.1 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.14 6.98 7.3 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.77 7.045 17.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.08 6.425 84.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.31 5.36 490.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.02 nM 10.7 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 14 Kd = 0.1 nM 10.0 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.12 nM 9.92 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 0.13 nM 9.89 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.34 nM 9.47 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 0.54 nM 9.27 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 13 Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 3.1 nM 8.51 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 5.0 nM 8.3 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 5.0 nM 8.3 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 6.7 nM 8.17 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 7.3 nM 8.14 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 13.0 nM 7.89 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 17.0 nM 7.77 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 22.0 nM 7.66 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 26.0 nM 7.58 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 84.0 nM 7.08 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 210.0 nM 6.68 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