Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4462680

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN[C@@H](C)C(=O)N[C@@H](CCc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462680
Phase Preclinical
Structure Type MOL
InChI Key OMGLGDZBHKICGG-IMNFJDCFSA-N
1
Targets
13
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

605.7
MW (Da)
0.51
ALogP
8
HBA
4
HBD
177.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36FN5O7S
MW 605.69
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.26

Activity Summary

IC50 13 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase XIAP
CHEMBL4198
 IC50 7.94 6.9108 11.5 13

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase XIAP IC50 = 11.5 nM 7.94 Covalent binding affinity to N-terminal His tagged recombinant human XIAP-BIR3 d... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 70.0 nM 7.16 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 70.0 nM 7.16 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 80.0 nM 7.1 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 86.0 nM 7.07 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 90.0 nM 7.05 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 98.0 nM 7.01 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 126.0 nM 6.9 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 165.0 nM 6.78 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 180.0 nM 6.75 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 237.0 nM 6.62 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 250.0 nM 6.6 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 2000.0 nM 5.7 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386

Literature References

PubMed DOI Target Context # Activities
31095386 10.1021/acs.jmedchem.9b00561 E3 ubiquitin-protein ligase XIAP 26

Data from ChEMBL 36 via Core Engine