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Compound Detail

CHEMBL3142757

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CC(C)C[C@H](NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3142757
Phase Preclinical
Structure Type MOL
InChI Key HHHCHMWEUVMQER-STJKYJJHSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
1.92
ALogP
6
HBA
4
HBD
116.8
PSA (Ų)
0.48
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 C23H29N3O5
MW 427.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.13

Activity Summary

IC50 5 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-8
CHEMBL3776
 IC50 7.77 7.77 17.0 1
Caspase-1
CHEMBL4801
 IC50 7.06 7.06 87.0 1
Caspase-6
CHEMBL3308
 IC50 6.51 6.51 310.0 1
Caspase-3
CHEMBL2334
 IC50 6.29 6.29 512.0 1
Caspase-7
CHEMBL3468
 IC50 5.14 5.14 7240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-8 IC50 = 17.0 nM 7.77 Inhibition of Caspase-8 enzyme 12270186
Caspase-1 IC50 = 87.0 nM 7.06 Inhibition of Caspase-1 enzyme 12270186
Caspase-6 IC50 = 310.0 nM 6.51 Inhibition of Caspase-6 12270186
Caspase-3 IC50 = 512.0 nM 6.29 Inhibition of Caspase-3 12270186
Caspase-7 IC50 = 7240.0 nM 5.14 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