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Compound Detail

CHEMBL206844

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CCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206844
Phase Preclinical
Structure Type MOL
InChI Key BEQPZGFDJJLPFT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
2.29
ALogP
6
HBA
3
HBD
130.7
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 C22H21N3O6
MW 423.43
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.15 7.15 71.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 71.0 nM 7.15 Inhibition of caspase3 16509578

Literature References

PubMed DOI Target Context # Activities
16509578 10.1021/jm050896o Caspase-3 1

Data from ChEMBL 36 via Core Engine