Compound Detail
CHEMBL265123
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C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)C2C[C@@](O)(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](C(C)C[C@@H]3CC[C@@H](CC(=O)Nc4ccc(CCCC(=O)O)cc4)C(OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL265123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQBUAHYPIRIKLH-CEZHGMQKSA-N |
4
Targets
7
Activities
2
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1007.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.16
Ki 1 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 9.16 | 8.4867 | 0.7 | 3 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 8.73 | 8.73 | 1.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| PBMC CHEMBL613107 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.73 | 6.73 | 185.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 770.0 | ng.hr.mL-1 | Cercopithecidae |
| AUC | 26.6 | ng.hr.mL-1 | Cercopithecidae |
| AUC | 49.6 | ng.hr.mL-1 | Cercopithecidae |
| Cmax | 74.45 | nM | Cercopithecidae |
| Cmax | 1.003 | nM | Cercopithecidae |
| Cmax | 48.45 | nM | Cercopithecidae |
| F | 30.0 | % | monkey |
| F | 25.0 | % | Macaca mulatta |
| F | 29.0 | % | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 0.69 | nM | 9.16 | Inhibitory activity against IL-5 production (Anti-CD3 monoclonal antibody stimul... | 15369399 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 1.88 | nM | 8.73 | Inhibitory activity against macrophilin (FKBP-12) | 15369399 |
| ADMET | IC50 | = | 2.13 | nM | 8.67 | Inhibitory activity against IFN-gamma production (Anti-CD3 monoclonal antibody s... | 15369399 |
| Unchecked | IC50 | = | 6.18 | nM | 8.21 | Inhibitory activity against IL-2 receptor in human T-cell jurkat cell line stimu... | 15369399 |
| PBMC | IC50 | = | 9.81 | nM | 8.01 | Inhibitory activity against murine mixed lymphocyte reaction | 15369399 |
| ADMET | IC50 | = | 23.6 | nM | 7.63 | Inhibitory activity against PPD-induced proliferation of human peripheral blood ... | 15369399 |
| Unchecked | Ki | = | 185.0 | nM | 6.73 | Inhibitory activity against calcineurin phosphatase | 15369399 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15369399 | 10.1021/jm031101l | ADMET | 12 |
| 15369399 | 10.1021/jm031101l | Rattus norvegicus | 6 |
| 15369399 | 10.1021/jm031101l | Unchecked | 2 |
| 15369399 | 10.1021/jm031101l | PBMC | 1 |
| 15369399 | 10.1021/jm031101l | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine