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Compound Detail

CHEMBL4551069

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NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SC2CCCCC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4551069
Phase Preclinical
Structure Type MOL
InChI Key NLYBQJCQXDIDRT-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

431.0
MW (Da)
4.47
ALogP
4
HBA
2
HBD
89.3
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 C19H27ClN2O3S2
MW 431.02
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.45

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 9.74 0.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.7 9.55 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.52 9.3 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.15 8.925 0.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.89 8.685 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.64 8.47 0.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.57 8.285 0.3 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.92 7.905 1.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.3 6.775 5.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.28 7.265 5.2 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.89 6.795 13.0 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 5B, mitochondrial Kd = 0.02 nM 10.7 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 0.07 nM 10.15 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 0.13 nM 9.89 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.23 nM 9.64 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 0.27 nM 9.57 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 3.3 nM 8.48 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 4.0 nM 8.4 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 5.0 nM 8.3 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 5.2 nM 8.28 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 8.3 nM 8.08 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 13.0 nM 7.89 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 20.0 nM 7.7 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 33.0 nM 7.48 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 50.0 nM 7.3 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 100.0 nM 7.0 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 130.0 nM 6.89 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 560.0 nM 6.25 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