Compound Detail
CHEMBL410643
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COC[C@H]1OC(=O)/C(=C/N(C)CCCN(C)C)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 | CHEMBL410643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDFKITVDFUHUQY-DATHZOKXSA-N |
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
2.14
ALogP
10
HBA
2
HBD
125.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.41 | 6.41 | 389.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 5.54 | 5.54 | 2920.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 50.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 11.0 | nM | 7.96 | Inhibition of PI3Kdelta | 18269228 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 13.0 | nM | 7.89 | Inhibition of PI3Kbeta | 18269228 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 64.0 | nM | 7.19 | Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluor... | 18269228 |
| LNCaP | IC50 | = | 389.0 | nM | 6.41 | Growth inhibition of human LNCap cells | 18269228 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 2920.0 | nM | 5.54 | Inhibition of mTOR | 18269228 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of PI3Kgamma | 18269228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18269228 | 10.1021/jm7012858 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 3 |
| 18269228 | 10.1021/jm7012858 | Mus musculus | 3 |
| 18269228 | 10.1021/jm7012858 | NON-PROTEIN TARGET | 2 |
| 18269228 | 10.1021/jm7012858 | Unchecked | 2 |
| 18269228 | 10.1021/jm7012858 | Cyclin-dependent kinase 4 | 1 |
| 18269228 | 10.1021/jm7012858 | MAP kinase-activated protein kinase 2 | 1 |
| 18269228 | 10.1021/jm7012858 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 18269228 | 10.1021/jm7012858 | Tyrosine-protein kinase Lyn | 1 |
| 18269228 | 10.1021/jm7012858 | Tyrosine-protein kinase Lck | 1 |
| 18269228 | 10.1021/jm7012858 | Vascular endothelial growth factor receptor 2 | 1 |
| 18269228 | 10.1021/jm7012858 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 18269228 | 10.1021/jm7012858 | Mitogen-activated protein kinase kinase kinase 8 | 1 |
| 18269228 | 10.1021/jm7012858 | Epidermal growth factor receptor | 1 |
| 18269228 | 10.1021/jm7012858 | Serine/threonine-protein kinase mTOR | 1 |
| 18269228 | 10.1021/jm7012858 | Tyrosine-protein kinase BTK | 1 |
| 18269228 | 10.1021/jm7012858 | RAC-alpha serine/threonine-protein kinase | 1 |
| 18269228 | 10.1021/jm7012858 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 18269228 | 10.1021/jm7012858 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 18269228 | 10.1021/jm7012858 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 18269228 | 10.1021/jm7012858 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine