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Compound Detail

CHEMBL4573894

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NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4573894
Phase Preclinical
Structure Type MOL
InChI Key IGLDOHLJJIKASI-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

425.0
MW (Da)
4.20
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.75
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 C19H21ClN2O3S2
MW 424.98
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.57

Activity Summary

Kd 22 meas. best 9.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.82 8.535 0.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.64 8.42 0.2 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.64 8.375 0.2 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.3 8.095 0.5 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.29 8.09 0.5 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.27 8.115 0.5 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.23 8.06 0.6 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.49 7.465 3.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.35 6.825 4.5 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.75 6.725 18.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.36 6.265 44.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 4 Kd = 0.15 nM 9.82 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 0.23 nM 9.64 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 0.23 nM 9.64 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 14 Kd = 0.5 nM 9.3 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 0.51 nM 9.29 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.54 nM 9.27 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.59 nM 9.23 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 3.2 nM 8.49 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 4.5 nM 8.35 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 18.0 nM 7.75 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 44.0 nM 7.36 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 56.0 nM 7.25 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 63.0 nM 7.2 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 77.0 nM 7.11 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 110.0 nM 6.96 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 130.0 nM 6.89 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 130.0 nM 6.89 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 130.0 nM 6.89 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 360.0 nM 6.44 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 2000.0 nM 5.7 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