Compound Detail
CHEMBL599259
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COC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL599259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRRNDHFMTPCCMO-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
2.64
ALogP
10
HBA
2
HBD
131.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.9 | 7.9 | 12.5 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| MDA-MB-361 CHEMBL614129 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 2.5 | nM | 8.6 | Inhibition of mTOR | 20166697 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 12.5 | nM | 7.9 | Inhibition of PI3Kalpha | 20166697 |
| NON-PROTEIN TARGET | IC50 | = | 45.0 | nM | 7.35 | Cytotoxicity against human PC3MM2 cells | 20166697 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 85.0 | nM | 7.07 | Inhibition of PI3Kgamma | 20166697 |
| MDA-MB-361 | IC50 | = | 115.0 | nM | 6.94 | Cytotoxicity against human MDA-MB-361 cells | 20166697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20166697 | 10.1021/jm901830p | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 20166697 | 10.1021/jm901830p | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 20166697 | 10.1021/jm901830p | Serine/threonine-protein kinase mTOR | 1 |
| 20166697 | 10.1021/jm901830p | MDA-MB-361 | 1 |
| 20166697 | 10.1021/jm901830p | NON-PROTEIN TARGET | 1 |
| 20166697 | 10.1021/jm901830p | No relevant target | 1 |
| 20166697 | 10.1021/jm901830p | ADMET | 1 |
Data from ChEMBL 36 via Core Engine