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Compound Detail

CHEMBL26719

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O=C(O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26719
Phase Preclinical
Structure Type MOL
InChI Key FYAGWFMOAUUIPQ-QGFKTNLFSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

603.6
MW (Da)
4.45
ALogP
7
HBA
3
HBD
143.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H29N3O7
MW 603.63
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 8.0
Ki 1 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 8.74 8.74 1.8 1
Caspase-1
CHEMBL4801
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 1.8 nM 8.74 Reversible inhibition of recombinant human IL-1 beta converting enzyme. -
Caspase-1 IC50 = 10.0 nM 8.0 Compound was evaluated for the inhibitory activity against caspase-1 10978183

Literature References

PubMed DOI Target Context # Activities
10978183 10.1021/jm000060f Caspase-1 2
- 10.1016/S0960-894X(97)00220-5 Caspase-1 1

Data from ChEMBL 36 via Core Engine