Compound Detail
CHEMBL585480
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CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CCO)cc4)cc3)nc21
Basic Information
| ChEMBL ID | CHEMBL585480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATLHTKSZGMIXLX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
4.06
ALogP
8
HBA
3
HBD
117.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DE... | 19896845 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 68.0 | nM | 7.17 | Binding affinity to PI3Kalpha by fluorescence polarization assay | 19896845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19896845 | 10.1016/j.bmcl.2009.10.096 | Serine/threonine-protein kinase mTOR | 1 |
| 19896845 | 10.1016/j.bmcl.2009.10.096 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 19896845 | 10.1016/j.bmcl.2009.10.096 | LNCaP | 1 |
| 19896845 | 10.1016/j.bmcl.2009.10.096 | NON-PROTEIN TARGET | 1 |
| 19896845 | 10.1016/j.bmcl.2009.10.096 | Unchecked | 1 |
| 19896845 | 10.1016/j.bmcl.2009.10.096 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine