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Compound Detail

CHEMBL4441901

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

Basic Information

ChEMBL ID CHEMBL4441901
Phase Preclinical
Structure Type MOL
InChI Key KZUKWKADTYXYMJ-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

432.9
MW (Da)
0.68
ALogP
6
HBA
3
HBD
143.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClN2O6S2
MW 432.91
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.49

Activity Summary

Kd 24 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.7 8.87 0.2 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.34 8.52 0.5 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.08 8.21 0.8 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.01 8.225 1.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.72 7.9 1.9 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.64 7.875 2.3 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.39 7.495 4.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.15 7.52 7.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 7.89 6.755 13.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.55 6.85 28.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.7 5.775 200.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.46 5.83 350.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.2 nM 9.7 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 0.46 nM 9.34 Binding affinity to recombinant human carbonic anhydrase 14 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 = 0.97 nM 9.01 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 1.9 nM 8.72 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 2.3 nM 8.64 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 4.1 nM 8.39 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 7.0 nM 8.15 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 9.1 nM 8.04 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 13.0 nM 7.89 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 20.0 nM 7.7 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 28.0 nM 7.55 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 36.0 nM 7.44 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 46.0 nM 7.34 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 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 12 Kd = 83.0 nM 7.08 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 130.0 nM 6.89 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 3 Kd = 200.0 nM 6.7 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 250.0 nM 6.6 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 350.0 nM 6.46 Binding affinity to recombinant human carbonic anhydrase 1 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