Compound Detail
CHEMBL405157
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COC[C@H]1OC(=O)/C(=C/N(CCC#N)Cc2ccccc2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
Basic Information
| ChEMBL ID | CHEMBL405157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOOGMWKXSAZXJC-XBMOYTETSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
590.7
MW (Da)
3.67
ALogP
10
HBA
2
HBD
146.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 6.84 | 6.84 | 144.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.35 | 6.35 | 444.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 144.0 | nM | 6.84 | Growth inhibition of human LNCap cells | 18269228 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 444.0 | nM | 6.35 | Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluor... | 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 |
Data from ChEMBL 36 via Core Engine