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

CHEMBL4437384

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](CNC(=O)c1ccc(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 CHEMBL4437384
Phase Preclinical
Structure Type MOL
InChI Key PHSXLFKGIDKEJS-ZMVGRULKSA-N
1
Targets
13
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

634.7
MW (Da)
-0.69
ALogP
9
HBA
5
HBD
206.1
PSA (Ų)
0.17
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 C28H35FN6O8S
MW 634.69
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness -0.50

Activity Summary

IC50 13 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase XIAP
CHEMBL4198
 IC50 8.35 6.6908 4.5 13

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase XIAP IC50 = 4.5 nM 8.35 Covalent binding affinity to N-terminal His tagged recombinant human XIAP-BIR3 d... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 48.0 nM 7.32 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 100.0 nM 7.0 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 113.0 nM 6.95 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 218.0 nM 6.66 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 260.0 nM 6.58 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 270.0 nM 6.57 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 270.0 nM 6.57 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 590.0 nM 6.23 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 620.0 nM 6.21 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 630.0 nM 6.2 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 646.0 nM 6.19 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 713.0 nM 6.15 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