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Compound Detail

CHEMBL4443095

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NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)c2ccccc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443095
Phase Preclinical
Structure Type MOL
InChI Key KLUHDZWPAPUVIW-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

418.9
MW (Da)
0.54
ALogP
6
HBA
3
HBD
143.6
PSA (Ų)
0.62
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 C15H15ClN2O6S2
MW 418.88
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.54

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 9.705 0.0 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.3 9.41 0.1 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.22 9.37 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.92 9.11 0.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.92 9.085 0.1 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.35 8.56 0.5 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.32 8.4 0.5 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.09 8.43 0.8 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.36 7.2 4.4 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.46 6.73 35.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.0 6.35 99.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.96 6.02 110.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 0.05 nM 10.3 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 14 Kd = 0.06 nM 10.22 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 12 Kd = 0.12 nM 9.92 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.45 nM 9.35 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 0.48 nM 9.32 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 0.82 nM 9.09 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 1.3 nM 8.89 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 3.0 nM 8.52 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 14 Kd = 3.0 nM 8.52 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 4.4 nM 8.36 Binding affinity to recombinant human carbonic anhydrase 6 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 12 Kd = 5.6 nM 8.25 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 17.0 nM 7.77 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 17.0 nM 7.77 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 33.0 nM 7.48 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 35.0 nM 7.46 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 99.0 nM 7.0 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 110.0 nM 6.96 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053

Literature References

PubMed DOI Target Context # Activities
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 2 7
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 7 6
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 12 6
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 13 6
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 1 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 9 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