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Compound Detail

CHEMBL4558287

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

Basic Information

ChEMBL ID CHEMBL4558287
Phase Preclinical
Structure Type MOL
InChI Key ZFSZIAIBGKCABH-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

439.0
MW (Da)
1.21
ALogP
6
HBA
3
HBD
143.6
PSA (Ų)
0.55
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 C16H23ClN2O6S2
MW 438.96
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.24

Activity Summary

Kd 22 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 11.0 10.085 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.7 9.83 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.7 9.775 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.05 9.175 0.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.8 8.94 0.2 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.59 8.775 0.3 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.66 7.98 2.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.25 7.07 5.6 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.36 6.68 44.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.35 6.6 45.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.42 5.45 380.0 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 14 Kd = 0.09 nM 10.05 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 5B, mitochondrial Kd = 0.26 nM 9.59 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 0.67 nM 9.17 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 2 Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 1.4 nM 8.85 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 2.2 nM 8.66 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 5.0 nM 8.3 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 5.6 nM 8.25 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 8.3 nM 8.08 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 11.0 nM 7.96 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 44.0 nM 7.36 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 45.0 nM 7.35 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 50.0 nM 7.3 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 3 Kd = 380.0 nM 6.42 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 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

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