Compound Detail
CHEMBL411735
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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)OC)cc4)C(OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL411735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFLMZABVVKLVDW-VAEOUCICSA-N |
4
Targets
7
Activities
2
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1021.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.7
Ki 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 10.7 | 9.6367 | 0.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 9.74 | 9.74 | 0.2 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 8.84 | 8.84 | 1.4 | 1 |
| PBMC CHEMBL613107 | IC50 | 8.79 | 8.79 | 1.6 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.41 | 7.41 | 39.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2530.0 | ng.hr.mL-1 | Cercopithecidae |
| AUC | 108.0 | ng.hr.mL-1 | Cercopithecidae |
| AUC | 171.0 | ng.hr.mL-1 | Cercopithecidae |
| Cmax | 3583.53 | nM | Cercopithecidae |
| Cmax | 6.119 | nM | Cercopithecidae |
| Cmax | 57.67 | nM | Cercopithecidae |
| F | 4.3 | % | Macaca mulatta |
| F | 6.8 | % | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 0.02 | nM | 10.7 | Inhibitory activity against IL-5 production (Anti-CD3 monoclonal antibody stimul... | 15369399 |
| ADMET | IC50 | = | 0.03 | nM | 10.52 | Inhibitory activity against IFN-gamma production (Anti-CD3 monoclonal antibody s... | 15369399 |
| Unchecked | IC50 | = | 0.18 | nM | 9.74 | Inhibitory activity against IL-2 receptor in human T-cell jurkat cell line stimu... | 15369399 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 1.45 | nM | 8.84 | Inhibitory activity against macrophilin (FKBP-12) | 15369399 |
| PBMC | IC50 | = | 1.62 | nM | 8.79 | Inhibitory activity against murine mixed lymphocyte reaction | 15369399 |
| ADMET | IC50 | = | 20.5 | nM | 7.69 | Inhibitory activity against PPD-induced proliferation of human peripheral blood ... | 15369399 |
| Unchecked | Ki | = | 39.0 | nM | 7.41 | Inhibitory activity against calcineurin phosphatase | 15369399 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15369399 | 10.1021/jm031101l | ADMET | 11 |
| 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