Compound Detail
CHEMBL3218580
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N=C(N)NCCCC(NC(=O)CCC(=O)OC[N+]1(c2cc(=O)c3cccc(-c4ccccc4)c3o2)CCOCC1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3218580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVNJBEMPMKWDCO-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
852.9
MW (Da)
-2.87
ALogP
14
HBA
9
HBD
341.7
PSA (Ų)
0.02
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 6.45 | 6.45 | 357.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.45 | 6.45 | 356.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 6.13 | 6.13 | 736.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 5.97 | 5.97 | 1060.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 5.75 | 5.75 | 1774.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 5.49 | 5.49 | 3225.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 356.0 | nM | 6.45 | Inhibition of PI3Kalpha (unknown origin) | - |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 357.0 | nM | 6.45 | Inhibition of DNAPK (unknown origin) | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 736.0 | nM | 6.13 | Inhibition of PI3Kbeta (unknown origin) | - |
| Serine/threonine-protein kinase mTOR | IC50 | = | 1060.0 | nM | 5.97 | Inhibition of mTOR (unknown origin) | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 1774.0 | nM | 5.75 | Inhibition of PI3Kgamma (unknown origin) | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 3225.0 | nM | 5.49 | Inhibition of PI3Kdelta (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20044A | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| - | 10.1039/C2MD20044A | DNA-dependent protein kinase catalytic subunit | 1 |
| - | 10.1039/C2MD20044A | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| - | 10.1039/C2MD20044A | Serine/threonine-protein kinase mTOR | 1 |
| - | 10.1039/C2MD20044A | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| - | 10.1039/C2MD20044A | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
Data from ChEMBL 36 via Core Engine