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Compound Detail

CHEMBL4513684

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

Basic Information

ChEMBL ID CHEMBL4513684
Phase Preclinical
Structure Type MOL
InChI Key QBFWPSYDISFIKC-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

435.0
MW (Da)
3.01
ALogP
5
HBA
3
HBD
126.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23ClN2O5S2
MW 434.97
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.27

Activity Summary

Kd 22 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.52 9.28 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.22 9.055 0.1 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.8 8.64 0.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.46 8.175 0.3 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.4 9.4 0.4 1
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.92 7.905 1.2 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.8 7.7 1.6 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.74 8.74 1.8 1
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.7 7.18 2.0 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.66 8.66 2.2 1
Carbonic anhydrase 1
CHEMBL261
 Kd 7.52 6.5 30.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 0.06 nM 10.22 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.16 nM 9.8 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 0.35 nM 9.46 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 0.4 nM 9.4 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 1.6 nM 8.8 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 1.8 nM 8.74 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 2.0 nM 8.7 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 2.2 nM 8.66 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 9.1 nM 8.04 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 13.0 nM 7.89 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 30.0 nM 7.52 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 33.0 nM 7.48 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 130.0 nM 6.89 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 5A, mitochondrial Kd = 250.0 nM 6.6 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 2200.0 nM 5.66 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 3300.0 nM 5.48 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