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Compound Detail

CHEMBL1221811

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CC(C)[C@H](CC(=O)NCCc1cncc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221811
Phase Preclinical
Structure Type MOL
InChI Key MBDJAEAEBLABLR-HKUYNNGSSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
1.71
ALogP
5
HBA
3
HBD
125.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N3O5
MW 413.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.07

Activity Summary

IC50 1 meas. best 7.92
Ki 1 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 8.37 8.37 4.3 1
Caspase-1
CHEMBL4801
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 4.3 nM 8.37 Inhibition of human ICE 20656488
Caspase-1 IC50 = 12.0 nM 7.92 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