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Compound Detail

CHEMBL438969

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O=C(CCC(=O)N1CCCCC1)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL438969
Phase Preclinical
Structure Type MOL
InChI Key OZAFISSWLZQMIS-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
0.87
ALogP
5
HBA
2
HBD
112.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O5
MW 357.37
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.09

Activity Summary

IC50 5 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.6 7.6 25.0 1
Caspase-7
CHEMBL3468
 IC50 7.19 7.19 64.0 1
Caspase-6
CHEMBL3308
 IC50 6.91 6.91 124.0 1
Caspase-2
CHEMBL4884
 IC50 6.64 6.64 231.0 1
Caspase-8
CHEMBL3776
 IC50 6.54 6.54 288.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 25.0 nM 7.6 Inhibition of caspase3 16509578
Caspase-7 IC50 = 64.0 nM 7.19 Inhibition of caspase7 16509578
Caspase-6 IC50 = 124.0 nM 6.91 Inhibition of caspase6 16509578
Caspase-2 IC50 = 231.0 nM 6.64 Inhibition of caspase2 16509578
Caspase-8 IC50 = 288.0 nM 6.54 Inhibition of caspase8 16509578

Literature References

PubMed DOI Target Context # Activities
16509578 10.1021/jm050896o Caspase-3 1
16509578 10.1021/jm050896o Calpain 1 1
16509578 10.1021/jm050896o Proteasome 1
16509578 10.1021/jm050896o Papain 1
16509578 10.1021/jm050896o Trypsin 1
16509578 10.1021/jm050896o Prothrombin 1
16509578 10.1021/jm050896o Caspase-2 1
16509578 10.1021/jm050896o Caspase-6 1
16509578 10.1021/jm050896o Caspase-7 1
16509578 10.1021/jm050896o Caspase-8 1

Data from ChEMBL 36 via Core Engine