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Compound Detail

CHEMBL4472035

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CN[C@@H](C)C(=O)N[C@@H](CCNC(=O)c1ccc(S(=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 CHEMBL4472035
Phase Preclinical
Structure Type MOL
InChI Key IXKZMODPGURCIN-IMNFJDCFSA-N
1
Targets
14
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

632.7
MW (Da)
-0.24
ALogP
8
HBA
5
HBD
196.9
PSA (Ų)
0.18
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 C29H37FN6O7S
MW 632.72
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness -0.41

Activity Summary

IC50 14 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 7.0229 11.5 14

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 = 16.0 nM 7.8 Covalent binding affinity to N-terminal His tagged recombinant human XIAP-BIR3 d... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 55.0 nM 7.26 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 71.0 nM 7.15 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 = 95.0 nM 7.02 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 105.0 nM 6.98 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 110.0 nM 6.96 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 137.0 nM 6.86 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 190.0 nM 6.72 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 220.0 nM 6.66 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 230.0 nM 6.64 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 231.0 nM 6.64 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 241.0 nM 6.62 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 24

Data from ChEMBL 36 via Core Engine