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Compound Detail

CHEMBL458564

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COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458564
Phase Preclinical
Structure Type MOL
InChI Key JQPPVGRWKBYBAK-CABCVRRESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
1.44
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N2O5
MW 350.42
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.08

Activity Summary

IC50 1 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Baculoviral IAP repeat-containing protein 2
CHEMBL5462
 IC50 4.34 4.34 45200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Baculoviral IAP repeat-containing protein 2 IC50 = 45200.0 nM 4.34 Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as dec... 18313309

Literature References

PubMed DOI Target Context # Activities
18313309 10.1016/j.bmc.2008.02.024 Baculoviral IAP repeat-containing protein 2 1

Data from ChEMBL 36 via Core Engine