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Compound Detail

CHEMBL1221503

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COc1ccc(CCCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221503
Phase Preclinical
Structure Type MOL
InChI Key PPACBCFRZQTQAI-WMZOPIPTSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
1.56
ALogP
5
HBA
3
HBD
121.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N2O6
MW 406.48
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.25

Activity Summary

IC50 1 meas. best 6.39
Ki 1 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 7.15 7.15 70.9 1
Caspase-1
CHEMBL4801
 IC50 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 70.9 nM 7.15 Inhibition of human ICE 20656488
Caspase-1 IC50 = 410.0 nM 6.39 Inhibition of human ICE 20656488

Literature References

PubMed DOI Target Context # Activities
20656488 10.1016/j.bmcl.2010.07.004 Unchecked 4
20656488 10.1016/j.bmcl.2010.07.004 Caspase-1 2

Data from ChEMBL 36 via Core Engine