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Compound Detail

CHEMBL4573963

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NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4573963
Phase Preclinical
Structure Type MOL
InChI Key ICDSIUVYLWJHJY-UHFFFAOYSA-N
12
Targets
24
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 -1.46

Activity Summary

Kd 24 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 11.0 10.04 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.7 9.85 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.7 9.83 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.3 9.47 0.1 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.3 9.51 0.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.8 8.955 0.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.28 8.12 0.5 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.17 8.51 0.7 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.49 7.575 3.2 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.0 7.35 9.9 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.75 7.025 18.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.29 6.345 51.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 2 Kd = 0.02 nM 10.7 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 0.02 nM 10.7 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.05 nM 10.3 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 0.05 nM 10.3 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 0.16 nM 9.8 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 0.53 nM 9.28 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 0.68 nM 9.17 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 0.83 nM 9.08 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 2 Kd = 1.0 nM 9.0 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 1.9 nM 8.72 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 2.3 nM 8.64 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 3.2 nM 8.49 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 7.7 nM 8.11 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 9.9 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 14.0 nM 7.85 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 18.0 nM 7.75 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 3 Kd = 51.0 nM 7.29 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 110.0 nM 6.96 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