Compound Detail
CHEMBL2172478
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CC(=O)Nc1cc(-c2c(Nc3ccn(C)n3)nc3ccc(-c4cnn(C(C)C)c4)cn23)nc(C)n1
Basic Information
| ChEMBL ID | CHEMBL2172478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNSXRDAUAHBZSB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
3.98
ALogP
10
HBA
2
HBD
119.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.16 | 6.16 | 694.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 846.97 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.333 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 8.0 | % | Rattus norvegicus |
| T1/2 | 4.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 16.0 | nM | 7.8 | Inhibition of mTOR by LanthaScreen assay | 22765895 |
| Unchecked | IC50 | = | 694.0 | nM | 6.16 | Inhibition of mTORC1-mediated 4EBP1-phosphorylation in human U87 cells | 22765895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22765895 | 10.1016/j.bmcl.2012.06.033 | Rattus norvegicus | 5 |
| 22765895 | 10.1016/j.bmcl.2012.06.033 | Plasma | 1 |
| 22765895 | 10.1016/j.bmcl.2012.06.033 | Unchecked | 1 |
| 22765895 | 10.1016/j.bmcl.2012.06.033 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 22765895 | 10.1016/j.bmcl.2012.06.033 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine