Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1221647

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc2c(c1)ncn2CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221647
Phase Preclinical
Structure Type MOL
InChI Key MDMJEFMEHWNFDO-HOTGVXAUSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
1.28
ALogP
6
HBA
3
HBD
130.4
PSA (Ų)
0.47
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 C21H28N4O5
MW 416.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.55

Activity Summary

IC50 1 meas. best 7.82
Ki 1 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 8.31 8.31 4.8 1
Caspase-1
CHEMBL4801
 IC50 7.82 7.82 15.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 4.85 nM 8.31 Inhibition of human ICE 20656488
Caspase-1 IC50 = 15.3 nM 7.82 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