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Compound Detail

CHEMBL4552412

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CN[C@@H](C)C(=O)NC(Cc1cc(C)c(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(OS(=O)(=O)F)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552412
Phase Preclinical
Structure Type MOL
InChI Key PUZNQYGJYZGRFA-BYAIKGAQSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

660.7
MW (Da)
3.18
ALogP
7
HBA
3
HBD
133.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33F5N4O6S
MW 660.66
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness -0.59

Activity Summary

IC50 6 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase XIAP
CHEMBL4198
 IC50 7.96 7.545 11.0 2
Baculoviral IAP repeat-containing protein 3
CHEMBL5335
 IC50 7.9 7.41 12.5 2
Baculoviral IAP repeat-containing protein 2
CHEMBL5462
 IC50 7.82 7.56 15.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase XIAP IC50 = 11.0 nM 7.96 Inhibition of N-terminal His-tagged human XIAP-BIR3 (253 to 347 residues) expres... 31550155
Baculoviral IAP repeat-containing protein 3 IC50 = 12.5 nM 7.9 Inhibition of N-terminal 6x-His-tagged recombinant human cIAP2-BIR3 (244 to 349 ... 31550155
Baculoviral IAP repeat-containing protein 2 IC50 = 15.0 nM 7.82 Inhibition of N-terminal 6x-His-tagged recombinant human cIAP1-BIR3 (258 to 363 ... 31550155
Baculoviral IAP repeat-containing protein 2 IC50 = 50.0 nM 7.3 Inhibition of N-terminal 6x-His-tagged recombinant human cIAP1-BIR3 (258 to 363 ... 31550155
E3 ubiquitin-protein ligase XIAP IC50 = 74.0 nM 7.13 Inhibition of N-terminal His-tagged human XIAP-BIR3 (253 to 347 residues) expres... 31550155
Baculoviral IAP repeat-containing protein 3 IC50 = 120.0 nM 6.92 Inhibition of N-terminal 6x-His-tagged recombinant human cIAP2-BIR3 (244 to 349 ... 31550155

Literature References

PubMed DOI Target Context # Activities
31550155 10.1021/acs.jmedchem.9b01108 E3 ubiquitin-protein ligase XIAP 7
31550155 10.1021/acs.jmedchem.9b01108 Baculoviral IAP repeat-containing protein 3 5
31550155 10.1021/acs.jmedchem.9b01108 Baculoviral IAP repeat-containing protein 2 5
31550155 10.1021/acs.jmedchem.9b01108 A549 3
31550155 10.1021/acs.jmedchem.9b01108 SK-MEL-28 3
31550155 10.1021/acs.jmedchem.9b01108 ADMET 1
31550155 10.1021/acs.jmedchem.9b01108 No relevant target 1

Data from ChEMBL 36 via Core Engine