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Compound Detail

CHEMBL4475073

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

Basic Information

ChEMBL ID CHEMBL4475073
Phase Preclinical
Structure Type MOL
InChI Key JUVRPCRQYSAHSW-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

407.0
MW (Da)
2.52
ALogP
5
HBA
3
HBD
109.5
PSA (Ų)
0.60
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 C16H23ClN2O4S2
MW 406.96
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.36

Activity Summary

Kd 24 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 11.0 9.85 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.7 9.565 0.0 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.96 8.72 0.1 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.74 8.64 0.2 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.17 9.17 0.7 1
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.15 9.15 0.7 1
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.12 8.145 0.8 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.0 9.0 1.0 1
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.72 7.245 1.9 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.44 7.4 3.6 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.82 6.855 15.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.12 5.86 75.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.02 nM 10.7 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 0.11 nM 9.96 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.18 nM 9.74 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 0.67 nM 9.17 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 0.71 nM 9.15 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 13 Kd = 0.76 nM 9.12 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 1.0 nM 9.0 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 1.9 nM 8.72 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 2.0 nM 8.7 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 3.6 nM 8.44 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 3.7 nM 8.43 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 15.0 nM 7.82 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 29.0 nM 7.54 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 33.0 nM 7.48 Binding affinity to recombinant human carbonic anhydrase 4 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 3 Kd = 75.0 nM 7.12 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 440.0 nM 6.36 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
Carbonic anhydrase 6 Kd = 1700.0 nM 5.77 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