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Compound Detail

CHEMBL4588838

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COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4588838
Phase Preclinical
Structure Type MOL
InChI Key AUBRGAXHAIBSRT-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

449.0
MW (Da)
3.10
ALogP
6
HBA
2
HBD
115.6
PSA (Ų)
0.47
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 C18H25ClN2O5S2
MW 448.99
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.30

Activity Summary

Kd 22 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 11.0 9.74 0.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.52 9.345 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.3 9.15 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.59 8.305 0.3 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.05 8.025 0.9 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.89 8.89 1.3 1
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.82 7.295 1.5 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.8 7.7 1.6 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.7 8.7 2.0 1
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.7 8.7 2.0 1
Carbonic anhydrase 1
CHEMBL261
 Kd 7.75 6.725 18.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.05 nM 10.3 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 0.26 nM 9.59 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 0.9 nM 9.05 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 1.3 nM 8.89 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 1.5 nM 8.82 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 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 = 2.0 nM 8.7 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 2.0 nM 8.7 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 3.3 nM 8.48 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 6.7 nM 8.17 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 10.0 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 2 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 4 Kd = 96.0 nM 7.02 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 100.0 nM 7.0 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 = 1700.0 nM 5.77 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 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