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Compound Detail

CHEMBL327298

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CC(C)C(NC(=O)COc1ccc2ccccc2c1C(=O)O)C(=O)N[C@H]1CC(=O)OC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327298
Phase Preclinical
Structure Type MOL
InChI Key ASGHIPSJIOETFI-YGXOJQJDSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
0.81
ALogP
7
HBA
4
HBD
151.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O8
MW 444.44
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.16

Activity Summary

IC50 5 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.4 6.4 401.0 1
Caspase-8
CHEMBL3776
 IC50 6.13 6.13 733.0 1
Caspase-1
CHEMBL4801
 IC50 5.53 5.53 2960.0 1
Caspase-6
CHEMBL3308
 IC50 5.44 5.44 3610.0 1
Caspase-7
CHEMBL3468
 IC50 4.96 4.96 10900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 401.0 nM 6.4 Inhibition of Caspase-3 12270186
Caspase-8 IC50 = 733.0 nM 6.13 Inhibition of Caspase-8 enzyme 12270186
Caspase-1 IC50 = 2960.0 nM 5.53 Inhibition of Caspase-1 enzyme 12270186
Caspase-6 IC50 = 3610.0 nM 5.44 Inhibition of Caspase-6 12270186
Caspase-7 IC50 = 10900.0 nM 4.96 Inhibition of Caspase-7 enzyme 12270186

Literature References

PubMed DOI Target Context # Activities
12270186 10.1016/s0960-894x(02)00630-3 Caspase-1 1
12270186 10.1016/s0960-894x(02)00630-3 Caspase-3 1
12270186 10.1016/s0960-894x(02)00630-3 Caspase-6 1
12270186 10.1016/s0960-894x(02)00630-3 Caspase-7 1
12270186 10.1016/s0960-894x(02)00630-3 Caspase-8 1

Data from ChEMBL 36 via Core Engine