Compound Detail
CHEMBL1765608
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O=c1ccc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL1765608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTZKABKOVHLAGP-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
474.4
MW (Da)
6.24
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.0
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL1255165 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.82 | 7.82 | 15.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | EC50 | 6.12 | 6.12 | 750.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 352.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 803.0 | ng.hr.mL-1 | Mus musculus |
| CL | 20.8 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3454.74 | nM | Mus musculus |
| Cmax | 206.57 | nM | Mus musculus |
| F | 4.2 | % | Mus musculus |
| T1/2 | 1.09 | hr | Mus musculus |
| T1/2 | 0.025 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | EC50 | = | 1.0 | nM | 9.0 | Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at T... | 21322566 |
| Unchecked | IC50 | = | 15.2 | nM | 7.82 | Inhibition of human mTOR complex 1 after 30 mins by FRET assay | 21322566 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | EC50 | = | 750.0 | nM | 6.12 | Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed... | 21322566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21322566 | 10.1021/jm101520v | Mus musculus | 11 |
| 21322566 | 10.1021/jm101520v | Unchecked | 2 |
| 21322566 | 10.1021/jm101520v | Liver | 1 |
| 21322566 | 10.1021/jm101520v | Serine/threonine-protein kinase mTOR | 1 |
| 21322566 | 10.1021/jm101520v | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine