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Compound Detail

CHEMBL1221598

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CC(C)[C@H](CC(=O)NCCc1c[nH]c2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221598
Phase Preclinical
Structure Type MOL
InChI Key UVMXVPMJXVGFOO-RDJZCZTQSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
1.65
ALogP
4
HBA
4
HBD
128.4
PSA (Ų)
0.43
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 C21H27N3O5
MW 401.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.26

Activity Summary

IC50 1 meas. best 7.64
Ki 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 8.3 8.3 5.0 1
Caspase-1
CHEMBL4801
 IC50 7.64 7.64 23.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 5.02 nM 8.3 Inhibition of human ICE 20656488
Caspase-1 IC50 = 23.1 nM 7.64 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