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Compound Detail

CHEMBL4543024

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

Basic Information

ChEMBL ID CHEMBL4543024
Phase Preclinical
Structure Type MOL
InChI Key RKWDVSIOPVQNEF-UHFFFAOYSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

349.9
MW (Da)
3.11
ALogP
4
HBA
2
HBD
97.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16ClNO4S2
MW 349.86
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.27

Activity Summary

Kd 20 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 11.0 9.4 0.0 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 11.0 9.33 0.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.4 8.85 0.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.4 8.91 0.0 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.92 8.545 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.82 8.295 0.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.72 8.16 0.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.43 7.8 0.4 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.01 7.14 1.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.96 7.595 1.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.04 nM 10.4 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 0.04 nM 10.4 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 0.12 nM 9.92 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.15 nM 9.82 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 0.19 nM 9.72 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 0.37 nM 9.43 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 0.98 nM 9.01 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 16.0 nM 7.8 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 22.0 nM 7.66 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 38.0 nM 7.42 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 50.0 nM 7.3 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 67.0 nM 7.17 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 170.0 nM 6.77 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 250.0 nM 6.6 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 590.0 nM 6.23 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 670.0 nM 6.17 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 5400.0 nM 5.27 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