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Compound Detail

CHEMBL4450545

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

Basic Information

ChEMBL ID CHEMBL4450545
Phase Preclinical
Structure Type MOL
InChI Key PSEDAEWMXCWYRT-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

392.9
MW (Da)
2.13
ALogP
5
HBA
3
HBD
109.5
PSA (Ų)
0.69
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 C15H21ClN2O4S2
MW 392.93
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.44

Activity Summary

Kd 24 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 4
CHEMBL3729
 Kd 10.52 9.26 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.3 9.15 0.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.59 8.565 0.3 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.42 8.265 0.4 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.96 8.96 1.1 1
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.92 7.405 1.2 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.89 8.89 1.3 1
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.7 8.7 2.0 1
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.6 8.6 2.5 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.41 7.32 3.9 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.04 7.02 9.2 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.52 6.205 30.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 4 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 0.05 nM 10.3 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 0.26 nM 9.59 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.38 nM 9.42 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 6 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 1.3 nM 8.89 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 12 Kd = 2.0 nM 8.7 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 2.5 nM 8.6 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 3.9 nM 8.41 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 9.2 nM 8.04 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 10.0 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 10.0 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 29.0 nM 7.54 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 3 Kd = 30.0 nM 7.52 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 77.0 nM 7.11 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 590.0 nM 6.23 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 6 Kd = 1300.0 nM 5.89 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 13000.0 nM 4.89 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 6
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