Compound Detail
CHEMBL272197
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CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12)CC
Basic Information
| ChEMBL ID | CHEMBL272197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEFNHRBALMOEDS-DROVPKGLSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
2.59
ALogP
9
HBA
2
HBD
122.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.42 | 6.42 | 382.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.06667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 160.0 | nM | 6.8 | Growth inhibition of human LNCap cells | 18269228 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 382.0 | nM | 6.42 | Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluor... | 18269228 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of mTOR | 18269228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18269228 | 10.1021/jm7012858 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 18269228 | 10.1021/jm7012858 | Serine/threonine-protein kinase mTOR | 1 |
| 18269228 | 10.1021/jm7012858 | LNCaP | 1 |
| 18269228 | 10.1021/jm7012858 | Mus musculus | 1 |
| 18269228 | 10.1021/jm7012858 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine