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Compound Detail

CHEMBL246887

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CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCc2cc(OC)cc(OC)c2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL246887
Phase Preclinical
Structure Type MOL
InChI Key DWGRSJBIHVFBFL-QBHOUYDASA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

620.8
MW (Da)
4.67
ALogP
9
HBA
3
HBD
148.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H44N4O7
MW 620.75
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.39

Activity Summary

IC50 4 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.8 6.8 160.0 1
Caspase-1
CHEMBL4801
 IC50 6.5 6.5 320.0 1
Caspase-7
CHEMBL3468
 IC50 6.1 6.1 800.0 1
Caspase-8
CHEMBL3776
 IC50 5.52 5.52 3050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 160.0 nM 6.8 Inhibition of human recombinant caspase 3 17251019
Caspase-1 IC50 = 320.0 nM 6.5 Inhibition of human recombinant caspase 1 17251019
Caspase-7 IC50 = 800.0 nM 6.1 Inhibition of human recombinant caspase 7 17251019
Caspase-8 IC50 = 3050.0 nM 5.52 Inhibition of human recombinant caspase 8 17251019

Literature References

PubMed DOI Target Context # Activities
17251019 10.1016/j.bmcl.2006.12.110 Caspase-1 1
17251019 10.1016/j.bmcl.2006.12.110 Caspase-3 1
17251019 10.1016/j.bmcl.2006.12.110 Caspase-7 1
17251019 10.1016/j.bmcl.2006.12.110 Caspase-8 1

Data from ChEMBL 36 via Core Engine