Compound Detail
CHEMBL4281250
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CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1Cc2ccccc2C1
Basic Information
| ChEMBL ID | CHEMBL4281250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIDWKTJXOGCVKX-RIEVBORMSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
556.6
MW (Da)
1.27
ALogP
5
HBA
5
HBD
148.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.67
Kd 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 6.67 | 6.67 | 215.3 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Kd | 5.96 | 5.96 | 1100.0 | 1 |
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | IC50 | 5.96 | 5.96 | 1103.0 | 1 |
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 5.92 | 5.92 | 1203.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 215.3 | nM | 6.67 | Displacement of AVPIAQKSEK-biotin from N-terminal His-tagged human recombinant X... | 29940121 |
| Baculoviral IAP repeat-containing protein 3 | IC50 | = | 1103.0 | nM | 5.96 | Displacement of AVPIAQKSEK-biotin from cIAP2 BIR3 (unknown origin) after 1 hr by... | 29940121 |
| E3 ubiquitin-protein ligase XIAP | Kd | = | 1100.0 | nM | 5.96 | Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 34... | 29940121 |
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 1203.0 | nM | 5.92 | Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by... | 29940121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29940121 | 10.1021/acs.jmedchem.8b00810 | E3 ubiquitin-protein ligase XIAP | 2 |
| 29940121 | 10.1021/acs.jmedchem.8b00810 | Unchecked | 2 |
| 29940121 | 10.1021/acs.jmedchem.8b00810 | Baculoviral IAP repeat-containing protein 2 | 1 |
| 29940121 | 10.1021/acs.jmedchem.8b00810 | Baculoviral IAP repeat-containing protein 3 | 1 |
Data from ChEMBL 36 via Core Engine