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Compound Detail

CHEMBL4565560

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CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4565560
Phase Preclinical
Structure Type MOL
InChI Key XMVRIQFKEVJZEP-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

442.9
MW (Da)
2.82
ALogP
6
HBA
2
HBD
115.6
PSA (Ų)
0.48
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 C18H19ClN2O5S2
MW 442.95
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.30

Activity Summary

Kd 24 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 11.0 9.65 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.7 9.45 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.52 9.315 0.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.4 9.2 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.96 8.78 0.1 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.31 8.155 0.5 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.89 7.37 1.3 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.54 8.54 2.9 1
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.52 7.5 3.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.82 6.74 15.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.04 6.02 92.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.75 5.43 180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 14 Kd = 0.02 nM 10.7 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 0.04 nM 10.4 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.11 nM 9.96 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.49 nM 9.31 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 1.3 nM 8.89 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 2.9 nM 8.54 Binding affinity to recombinant human carbonic anhydrase 4 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 9 Kd = 5.0 nM 8.3 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 14 Kd = 6.3 nM 8.2 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 7.7 nM 8.11 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 10.0 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 15.0 nM 7.82 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 25.0 nM 7.6 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 92.0 nM 7.04 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 100.0 nM 7.0 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 3 Kd = 180.0 nM 6.75 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 330.0 nM 6.48 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 1400.0 nM 5.85 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 4
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 7 4
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 12 4
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 13 4
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