Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4466735

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)c2ccccc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466735
Phase Preclinical
Structure Type MOL
InChI Key VCTHPGGSJKHJDI-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

457.0
MW (Da)
2.88
ALogP
5
HBA
2
HBD
123.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClN2O5S2
MW 456.97
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.53

Activity Summary

Kd 22 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.22 9.34 0.1 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.0 9.15 0.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.66 8.81 0.2 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.31 8.505 0.5 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.89 7.97 1.3 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.72 7.88 1.9 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.49 7.83 3.2 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.13 7.34 7.4 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.09 6.93 8.2 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.19 6.54 64.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 6.46 5.73 350.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.06 nM 10.22 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 14 Kd = 0.1 nM 10.0 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 0.22 nM 9.66 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 0.49 nM 9.31 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 1.3 nM 8.89 Binding affinity to recombinant human carbonic anhydrase 4 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 13 Kd = 3.2 nM 8.49 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 3.5 nM 8.46 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 14 Kd = 5.0 nM 8.3 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 7.4 nM 8.13 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 8.2 nM 8.09 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 11.0 nM 7.96 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 20.0 nM 7.7 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 64.0 nM 7.19 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 67.0 nM 7.17 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 90.0 nM 7.05 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 91.0 nM 7.04 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 280.0 nM 6.55 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 350.0 nM 6.46 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 1300.0 nM 5.89 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 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