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Compound Detail

CHEMBL4464996

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NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SCCO)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464996
Phase Preclinical
Structure Type MOL
InChI Key UYZHGPXBEKLXKD-UHFFFAOYSA-N
11
Targets
22
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)
0.64
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 -1.49

Activity Summary

Kd 22 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.77 8.405 0.2 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.59 8.275 0.3 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.57 8.265 0.3 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.36 8.055 0.4 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.24 7.86 0.6 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.96 7.7 1.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.92 7.65 1.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.54 6.92 2.9 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.4 7.275 4.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.64 6.445 23.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.57 5.455 270.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.17 nM 9.77 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 0.26 nM 9.59 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 0.27 nM 9.57 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 0.44 nM 9.36 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 0.57 nM 9.24 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 2.9 nM 8.54 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 4.0 nM 8.4 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 23.0 nM 7.64 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 91.0 nM 7.04 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 110.0 nM 6.96 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 110.0 nM 6.96 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 180.0 nM 6.75 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 270.0 nM 6.57 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 330.0 nM 6.48 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 360.0 nM 6.44 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 420.0 nM 6.38 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 710.0 nM 6.15 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 5000.0 nM 5.3 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