Compound Detail
CHEMBL3217229
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CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL3217229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRYIXOZOLFTCEB-XBEDFABESA-N |
| Parent Compound | CHEMBL2365279 |
| Active Moiety | CHEMBL2365279 |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
597.6
MW (Da)
2.46
ALogP
6
HBA
3
HBD
103.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 147.0 | mL.min-1.g-1 | Mus musculus |
| CL | 170.0 | mL.min-1.g-1 | Homo sapiens |
| F | 21.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 3 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350... | 23298277 |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 320.0 | nM | 6.5 | Inhibition of human recombinant N-terminal His-tagged XIAP protein BIR3 domain (... | 23298277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23298277 | 10.1021/jm301674z | Mus musculus | 1 |
| 23298277 | 10.1021/jm301674z | No relevant target | 1 |
| 23298277 | 10.1021/jm301674z | Liver | 1 |
| 23298277 | 10.1021/jm301674z | Liver microsomes | 1 |
| 23298277 | 10.1021/jm301674z | MDA-MB-231 | 1 |
| 23298277 | 10.1021/jm301674z | Baculoviral IAP repeat-containing protein 3 | 1 |
| 23298277 | 10.1021/jm301674z | E3 ubiquitin-protein ligase XIAP | 1 |
Data from ChEMBL 36 via Core Engine