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Compound Detail

CHEMBL1221595

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CC(C)[C@H](CC(=O)NCCNc1cccc(Cl)c1)C(=O)N[C@H](C=O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221595
Phase Preclinical
Structure Type MOL
InChI Key RWWJWXSUNCUWBU-HOTGVXAUSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
1.69
ALogP
5
HBA
4
HBD
124.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26ClN3O5
MW 411.89
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 7.95
Ki 1 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 9.02 9.02 0.9 1
Caspase-1
CHEMBL4801
 IC50 7.95 7.95 11.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 0.95 nM 9.02 Inhibition of human ICE 20656488
Caspase-1 IC50 = 11.2 nM 7.95 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