Compound Detail
CHEMBL5422529
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CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)[C@H](OC)C2)C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
Basic Information
| ChEMBL ID | CHEMBL5422529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVZXUGCOPDRTLO-PPZXLFTNSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1792.2
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.85
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 46417.46 | ng.hr.mL-1 | Mus musculus |
| Cmax | 3190.0 | nM | Mus musculus |
| T1/2 | 4.8 | hr | Mus musculus |
| Tmax | 20.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| mTORC1 | IC50 | = | 0.14 | nM | 9.85 | Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K p... | 36533617 |
| mTORC1 | IC50 | = | 0.48 | nM | 9.32 | Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 ph... | 36533617 |
| Unchecked | IC50 | = | 19.0 | nM | 7.72 | Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in AKT phos... | 36533617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36533617 | 10.1021/acs.jmedchem.2c01658 | ADMET | 5 |
| 36533617 | 10.1021/acs.jmedchem.2c01658 | Unchecked | 3 |
| 36533617 | 10.1021/acs.jmedchem.2c01658 | mTORC1 | 2 |
| 36533617 | 10.1021/acs.jmedchem.2c01658 | MCF7 | 1 |
| 36533617 | 10.1021/acs.jmedchem.2c01658 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine