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Compound Detail

CHEMBL4442511

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NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(SC2CCCCC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4442511
Phase Preclinical
Structure Type MOL
InChI Key IHQUXGSVVLEKAV-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

439.0
MW (Da)
4.34
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.70
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 C20H23ClN2O3S2
MW 439.00
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.59

Activity Summary

Kd 24 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 11.0 9.795 0.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.7 8.18 0.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.64 8.355 0.2 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.35 8.325 0.5 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.12 8.1 0.8 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.0 9.0 1.0 1
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.96 8.96 1.1 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.96 7.865 1.1 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.89 8.89 1.3 1
Carbonic anhydrase 2
CHEMBL205
 Kd 8.85 8.85 1.4 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.85 8.85 1.4 1
Carbonic anhydrase 3
CHEMBL2885
 Kd 8.0 6.685 10.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 0.2 nM 9.7 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 0.23 nM 9.64 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 0.45 nM 9.35 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 0.76 nM 9.12 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 1.0 nM 9.0 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 5A, mitochondrial Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 1.3 nM 8.89 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 1.4 nM 8.85 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 1.4 nM 8.85 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 2.6 nM 8.59 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 10.0 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 50.0 nM 7.3 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 83.0 nM 7.08 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 86.0 nM 7.07 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 170.0 nM 6.77 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 220.0 nM 6.66 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 4300.0 nM 5.37 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 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