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Compound Detail

CHEMBL1221745

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CC(C)[C@H](CC(=O)NCCc1cccc2ncccc12)C(=O)N[C@H](C=O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221745
Phase Preclinical
Structure Type MOL
InChI Key LOKHFJDMBXIUBG-WMZOPIPTSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
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 -0.05

Activity Summary

IC50 2 meas. best 8.24
Ki 2 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 8.24 8.24 5.8 1
Caspase-1
CHEMBL4800
 Ki 7.84 7.84 14.4 1
PBMC
CHEMBL613107
 IC50 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 1.81 nM 8.74 Inhibition of human ICE 20656488
Caspase-1 IC50 = 5.81 nM 8.24 Inhibition of human ICE 20656488
Caspase-1 Ki = 14.4 nM 7.84 Inhibition of mouse ICE 20656488
PBMC IC50 = 650.0 nM 6.19 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