Compound Detail
CHEMBL2316217
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CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1
Basic Information
| ChEMBL ID | CHEMBL2316217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQLHYSFOEZZZDD-QAPMSZJWSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
605.7
MW (Da)
2.23
ALogP
7
HBA
3
HBD
112.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.g-1 | Mus musculus |
| CL | 52.0 | mL.min-1.g-1 | Homo sapiens |
| F | 50.0 | % | 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 | = | 1.3 | nM | 8.89 | Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350... | 23298277 |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human recombinant N-terminal His-tagged XIAP protein BIR3 domain (... | 23298277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23298277 | 10.1021/jm301674z | MDA-MB-231 | 4 |
| 23298277 | 10.1021/jm301674z | Mus musculus | 3 |
| 24169315 | 10.1016/j.bmc.2013.09.067 | ATP-dependent translocase ABCB1 | 2 |
| 23298277 | 10.1021/jm301674z | Unchecked | 1 |
| 23298277 | 10.1021/jm301674z | ADMET | 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 | Baculoviral IAP repeat-containing protein 3 | 1 |
| 23298277 | 10.1021/jm301674z | E3 ubiquitin-protein ligase XIAP | 1 |
Data from ChEMBL 36 via Core Engine