Compound Detail
CHEMBL4779306
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C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@H](C)COC[C@H]2C)n1
Basic Information
| ChEMBL ID | CHEMBL4779306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXQKBQLVKBUCLZ-JHJVBQTASA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
2.29
ALogP
9
HBA
1
HBD
102.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.41
Ki 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.41 | 6.355 | 392.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | Ki | = | 25.0 | nM | 7.6 | Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant h... | 33166139 |
| Unchecked | IC50 | = | 392.0 | nM | 6.41 | Inhibition of mTORC1 in human A2058 cells assessed as reduction in RPS6 phosphor... | 33166139 |
| Unchecked | IC50 | = | 506.0 | nM | 6.3 | Inhibition of mTOR2 in human A2058 cells assessed as reduction in PKB/Akt phosph... | 33166139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33166139 | 10.1021/acs.jmedchem.0c00620 | Unchecked | 3 |
| 33166139 | 10.1021/acs.jmedchem.0c00620 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 33166139 | 10.1021/acs.jmedchem.0c00620 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine