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Compound Detail

CHEMBL429646

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COc1cccc(C(=O)N[C@H]2CC=CCN(CC(=O)N[C@H]3CC(=O)OC3O)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429646
Phase Preclinical
Structure Type MOL
InChI Key SLGABFRYGUXTAX-HGUAOMBGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
-0.67
ALogP
7
HBA
3
HBD
134.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O7
MW 417.42
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.40

Activity Summary

IC50 3 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 IC50 7.28 7.28 53.0 1
Caspase-8
CHEMBL3776
 IC50 5.91 5.91 1231.0 1
THP-1
CHEMBL614245
 IC50 5.91 5.91 1231.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 IC50 = 53.0 nM 7.28 Inhibition of ICE 17127070
Caspase-8 IC50 = 1231.0 nM 5.91 Inhibition of caspase 8 17127070
THP-1 IC50 = 1231.0 nM 5.91 Inhibition of IL1-beta production in THP1 cells 17127070

Literature References

PubMed DOI Target Context # Activities
17127070 10.1016/j.bmc.2006.11.011 Caspase-1 1
17127070 10.1016/j.bmc.2006.11.011 Caspase-8 1
17127070 10.1016/j.bmc.2006.11.011 THP-1 1
17127070 10.1016/j.bmc.2006.11.011 Caspase-3 1

Data from ChEMBL 36 via Core Engine