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Compound Detail

CHEMBL4472135

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NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(S(=O)(=O)Cc2ccccc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472135
Phase Preclinical
Structure Type MOL
InChI Key DZABBYYPQHZLHW-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

474.9
MW (Da)
1.56
ALogP
6
HBA
3
HBD
160.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19ClN2O7S2
MW 474.94
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.33

Activity Summary

Kd 24 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.19 8.365 0.6 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.03 8.215 0.9 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.96 8.13 1.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.57 7.785 2.7 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.27 7.395 5.4 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.92 7.16 12.0 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 7.51 6.615 31.0 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.35 6.715 45.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 7.31 6.175 49.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 6.66 5.955 220.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.33 5.405 470.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 5.72 5.09 1900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.64 nM 9.19 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 0.93 nM 9.03 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 2.7 nM 8.57 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 5.4 nM 8.27 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 12.0 nM 7.92 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 29.0 nM 7.54 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 31.0 nM 7.51 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 40.0 nM 7.4 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 45.0 nM 7.35 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 49.0 nM 7.31 Binding affinity to recombinant human carbonic anhydrase 6 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 2 Kd = 100.0 nM 7.0 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 220.0 nM 6.66 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 300.0 nM 6.52 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 400.0 nM 6.4 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 3 Kd = 470.0 nM 6.33 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 830.0 nM 6.08 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 1900.0 nM 5.72 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 1900.0 nM 5.72 Binding affinity to recombinant human carbonic anhydrase 1 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