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Compound Detail

CHEMBL5403426

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CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(O)cccc21)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403426
Phase Preclinical
Structure Type MOL
InChI Key PDXPGFKIBOLVGG-HXGJMTJLSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
2.16
ALogP
5
HBA
4
HBD
110.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H38N4O4
MW 470.61
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness -0.18

Activity Summary

IC50 6 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Baculoviral IAP repeat-containing protein 3
CHEMBL5335
 IC50 8.08 8.035 8.4 2
Baculoviral IAP repeat-containing protein 2
CHEMBL5462
 IC50 7.78 7.745 16.6 2
E3 ubiquitin-protein ligase XIAP
CHEMBL4198
 IC50 7.6 7.585 24.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Baculoviral IAP repeat-containing protein 3 IC50 = 8.4 nM 8.08 Displacement of AVPI-biotin from cIAP2 BIR3 domain (unknown origin) preincubated... 37262387
Baculoviral IAP repeat-containing protein 3 IC50 = 10.3 nM 7.99 Displacement of AVPI-biotin from cIAP2 BIR3 domain (unknown origin) incubated fo... 37262387
Baculoviral IAP repeat-containing protein 2 IC50 = 16.6 nM 7.78 Displacement of AVPI-biotin from cIAP1 BIR3 domain (unknown origin) preincubated... 37262387
Baculoviral IAP repeat-containing protein 2 IC50 = 19.3 nM 7.71 Displacement of AVPI-biotin from cIAP1 BIR3 domain (unknown origin) incubated fo... 37262387
E3 ubiquitin-protein ligase XIAP IC50 = 24.9 nM 7.6 Displacement of AVPI-biotin from human XIAP BIR3 domain (253 to 347 residues) ex... 37262387
E3 ubiquitin-protein ligase XIAP IC50 = 27.2 nM 7.57 Displacement of AVPI-biotin from human XIAP BIR3 domain (253 to 347 residues) ex... 37262387

Literature References

PubMed DOI Target Context # Activities
37262387 10.1021/acs.jmedchem.3c00467 E3 ubiquitin-protein ligase XIAP 3
37262387 10.1021/acs.jmedchem.3c00467 Baculoviral IAP repeat-containing protein 2 2
37262387 10.1021/acs.jmedchem.3c00467 Baculoviral IAP repeat-containing protein 3 2

Data from ChEMBL 36 via Core Engine