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

CHEMBL1221689

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
Cc1nc2ccccc2n1CCNC(=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 CHEMBL1221689
Phase Preclinical
Structure Type MOL
InChI Key MJSGCNFYDWNMSU-HOTGVXAUSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
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 2 meas. best 7.62
Ki 2 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 8.33 8.33 4.7 1
Caspase-1
CHEMBL4800
 Ki 7.73 7.73 18.7 1
Caspase-1
CHEMBL4801
 IC50 7.62 7.62 23.8 1
PBMC
CHEMBL613107
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 4.68 nM 8.33 Inhibition of human ICE 20656488
Caspase-1 Ki = 18.7 nM 7.73 Inhibition of mouse ICE 20656488
Caspase-1 IC50 = 23.8 nM 7.62 Inhibition of human ICE 20656488
PBMC IC50 = 2900.0 nM 5.54 Inhibition of LPS-induced IL1-beta production in human PBMC by ELISA 20656488

Literature References

PubMed DOI Target Context # Activities
20656488 10.1016/j.bmcl.2010.07.004 Unchecked 5
20656488 10.1016/j.bmcl.2010.07.004 Caspase-1 3
20656488 10.1016/j.bmcl.2010.07.004 PBMC 1
20656488 10.1016/j.bmcl.2010.07.004 Mus musculus 1

Data from ChEMBL 36 via Core Engine