Compound Detail
CHEMBL564404
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COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)OCCO)cc4)nc32)CC1
Basic Information
| ChEMBL ID | CHEMBL564404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLESJLZOADSRKF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
2.27
ALogP
11
HBA
2
HBD
144.2
PSA (Ų)
0.49
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.17 | 6.17 | 681.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 1.0 | nM | 9.0 | Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 c... | 19645448 |
| LNCaP | IC50 | = | 28.0 | nM | 7.55 | Cytotoxicity against human LNCAP cells after 3 days by MTS assay | 19645448 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 681.0 | nM | 6.17 | Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based ... | 19645448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19645448 | 10.1021/jm900851f | Serine/threonine-protein kinase mTOR | 1 |
| 19645448 | 10.1021/jm900851f | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 19645448 | 10.1021/jm900851f | Unchecked | 1 |
| 19645448 | 10.1021/jm900851f | LNCaP | 1 |
| 19645448 | 10.1021/jm900851f | ADMET | 1 |
Data from ChEMBL 36 via Core Engine