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Compound Detail

CHEMBL3359194

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CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(Br)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359194
Phase Preclinical
Structure Type MOL
InChI Key SDEQMNUREZLDJE-LBPRGKRZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
2.58
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.59
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 C18H23BrN2O5S
MW 459.36
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 8.48 8.48 3.3 1
Caspase-3
CHEMBL2334
 IC50 7.33 7.33 46.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 3.3 nM 8.48 Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-3 IC50 = 46.9 nM 7.33 Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed a... 25358116

Literature References

PubMed DOI Target Context # Activities
25358116 10.1021/jm500718e Caspase-1 1
25358116 10.1021/jm500718e Caspase-3 1
25358116 10.1021/jm500718e Caspase-6 1
25358116 10.1021/jm500718e Caspase-7 1

Data from ChEMBL 36 via Core Engine