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Compound Detail

CHEMBL4529297

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NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)Cc2ccccc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4529297
Phase Preclinical
Structure Type MOL
InChI Key YZJMQWTUVKKLNZ-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

471.0
MW (Da)
3.02
ALogP
5
HBA
2
HBD
123.4
PSA (Ų)
0.67
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 C20H23ClN2O5S2
MW 471.00
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.49

Activity Summary

Kd 22 meas. best 9.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.33 8.565 0.5 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.96 8.13 1.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.92 8.1 1.2 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.8 7.92 1.6 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.22 7.44 6.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.0 7.18 10.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 7.66 6.53 22.0 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.62 6.99 24.0 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 7.47 6.575 34.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 6.33 5.625 470.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.0 5.375 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5B, mitochondrial Kd = 0.47 nM 9.33 Binding affinity to recombinant human carbonic anhydrase 5b 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 7 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 1.6 nM 8.8 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 2 Kd = 6.0 nM 8.22 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 10.0 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 16.0 nM 7.8 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 22.0 nM 7.66 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 24.0 nM 7.62 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 34.0 nM 7.47 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 7 Kd = 53.0 nM 7.28 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 91.0 nM 7.04 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 2 Kd = 220.0 nM 6.66 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 440.0 nM 6.36 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 440.0 nM 6.36 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 470.0 nM 6.33 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 1000.0 nM 6.0 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 2100.0 nM 5.68 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 4000.0 nM 5.4 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