Compound Detail
CHEMBL1204015
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CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL1204015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMUDGJNCWOTGGZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL592465 |
| Active Moiety | CHEMBL592465 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
2.49
ALogP
10
HBA
2
HBD
128.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| MDA-MB-361 CHEMBL614129 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.74 | 7.74 | 18.3 | 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 | = | 0.4 | nM | 9.4 | Inhibition of PI3Kalpha | 20166697 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.6 | nM | 9.22 | Inhibition of mTOR | 20166697 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 9.0 | nM | 8.05 | Inhibition of PI3Kgamma | 20166697 |
| MDA-MB-361 | IC50 | = | 9.8 | nM | 8.01 | Cytotoxicity against human MDA-MB-361 cells | 20166697 |
| NON-PROTEIN TARGET | IC50 | = | 18.3 | nM | 7.74 | Cytotoxicity against human PC3MM2 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