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Compound Detail

CHEMBL1221646

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CC(C)[C@H](CC(=O)NCCn1cnc2ccccc21)C(=O)N[C@H](C=O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221646
Phase Preclinical
Structure Type MOL
InChI Key FYCCIUJXABECOW-GJZGRUSLSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
0.97
ALogP
6
HBA
3
HBD
130.4
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 C20H26N4O5
MW 402.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.43

Activity Summary

IC50 1 meas. best 7.47
Ki 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 7.7 7.7 20.0 1
Caspase-1
CHEMBL4801
 IC50 7.47 7.47 33.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 20.0 nM 7.7 Inhibition of human ICE 20656488
Caspase-1 IC50 = 33.7 nM 7.47 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