Compound Detail
CHEMBL5265783
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COc1ccc(-c2ccc3c(C4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
Basic Information
| ChEMBL ID | CHEMBL5265783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPPQETCVFWBCGA-NBJLRHFZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
3.56
ALogP
8
HBA
1
HBD
89.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| A549 CHEMBL392 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| NCI-H838 CHEMBL1075547 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.8 | nM | 9.1 | Inhibition of mTOR (unknown origin) | 32416459 |
| A549 | IC50 | = | 20.0 | nM | 7.7 | Antiproliferative activity against human A549 cells | 32416459 |
| NCI-H838 | IC50 | = | 50.0 | nM | 7.3 | Antiproliferative activity against human NCI-H838 cells | 32416459 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32416459 | 10.1016/j.ejmech.2020.112391 | Serine/threonine-protein kinase mTOR | 1 |
| 32416459 | 10.1016/j.ejmech.2020.112391 | A549 | 1 |
| 32416459 | 10.1016/j.ejmech.2020.112391 | NCI-H838 | 1 |
Data from ChEMBL 36 via Core Engine