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Compound Detail

CHEMBL4445515

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NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(SCc2ccccc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4445515
Phase Preclinical
Structure Type MOL
InChI Key VSGAQEPRDWDRPO-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

442.9
MW (Da)
2.87
ALogP
5
HBA
3
HBD
126.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19ClN2O5S2
MW 442.95
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.46

Activity Summary

Kd 16 meas. best 10.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.72 9.455 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.15 8.985 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.77 8.49 0.2 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.74 8.74 1.8 1
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.52 7.315 3.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 7.82 6.67 15.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.92 5.6 120.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.66 5.64 220.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Kd = 0.019 nM 10.72 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.07 nM 10.15 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 0.17 nM 9.77 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 1.8 nM 8.74 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 3.0 nM 8.52 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 6.4 nM 8.19 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 15.0 nM 7.82 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 15.0 nM 7.82 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 61.0 nM 7.21 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 120.0 nM 6.92 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 220.0 nM 6.66 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 780.0 nM 6.11 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 3000.0 nM 5.52 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 24000.0 nM 4.62 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 52000.0 nM 4.28 Binding affinity to recombinant human carbonic anhydrase 3 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