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Compound Detail

CHEMBL521840

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CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521840
Phase Preclinical
Structure Type MOL
InChI Key BRCVHXRLGOWCTD-ZDUSSCGKSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
1.82
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N2O5S
MW 380.47
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.21

Activity Summary

IC50 4 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 8.09 8.09 8.1 2
Caspase-3
CHEMBL2334
 IC50 7.54 7.54 29.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 8.1 nM 8.09 Inhibition of human recombinant caspase 7 19299147
Caspase-7 IC50 = 8.1 nM 8.09 Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-3 IC50 = 29.0 nM 7.54 Inhibition of human recombinant caspase 3 19299147
Caspase-3 IC50 = 29.0 nM 7.54 Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed a... 25358116

Literature References

PubMed DOI Target Context # Activities
19299147 10.1016/j.bmc.2009.02.048 Caspase-3 1
19299147 10.1016/j.bmc.2009.02.048 Caspase-7 1
25358116 10.1021/jm500718e Caspase-3 1
25358116 10.1021/jm500718e Caspase-1 1
25358116 10.1021/jm500718e Caspase-6 1
25358116 10.1021/jm500718e Caspase-7 1

Data from ChEMBL 36 via Core Engine