Compound Detail
CHEMBL5185902
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C[C@@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO
Basic Information
| ChEMBL ID | CHEMBL5185902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFZKPRZGOZINHQ-CABZTGNLSA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
455.4
MW (Da)
1.08
ALogP
10
HBA
2
HBD
139.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL5169092 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3608198 | IC50 | 6.83 | 6.83 | 147.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 5.59 | 5.59 | 2577.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 322.42 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 54.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 23.0 | % | Rattus norvegicus |
| T1/2 | 5.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 37.0 | nM | 7.43 | Inhibition of PI3Kdelta in rat Rat1 cells assessed as reduction in phosphorylati... | 35500094 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 94.0 | nM | 7.03 | Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylati... | 35500094 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 147.0 | nM | 6.83 | Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylatio... | 35500094 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 2577.0 | nM | 5.59 | Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged... | 35500094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35500094 | 10.1021/acs.jmedchem.2c00267 | ADMET | 7 |
| 35500094 | 10.1021/acs.jmedchem.2c00267 | Serine/threonine-protein kinase mTOR | 1 |
| 35500094 | 10.1021/acs.jmedchem.2c00267 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 35500094 | 10.1021/acs.jmedchem.2c00267 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 35500094 | 10.1021/acs.jmedchem.2c00267 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine