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Compound Detail

CHEMBL1221746

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CC(C)[C@H](CC(=O)NCCc1cccc2nc(OCCN(C)C)ccc12)C(=O)N[C@H](C=O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221746
Phase Preclinical
Structure Type MOL
InChI Key KXTWXADZJSEYAB-FPOVZHCZSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
1.65
ALogP
7
HBA
3
HBD
137.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N4O6
MW 500.60
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 6.99
Ki 1 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 7.78 7.78 16.7 1
Caspase-1
CHEMBL4801
 IC50 6.99 6.99 102.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 16.7 nM 7.78 Inhibition of human ICE 20656488
Caspase-1 IC50 = 102.0 nM 6.99 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