Compound Detail
CHEMBL1204014
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CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1.Cl
Basic Information
| ChEMBL ID | CHEMBL1204014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLOKNOUVIOWJAP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL592467 |
| Active Moiety | CHEMBL592467 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
2.24
ALogP
10
HBA
2
HBD
128.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 8.85 | 8.85 | 1.4 | 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 | 8.0 | 8.0 | 10.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.89 | 7.89 | 13.0 | 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 | = | 0.5 | nM | 9.3 | Inhibition of PI3Kalpha | 20166697 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 1.4 | nM | 8.85 | 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 | = | 10.0 | nM | 8.0 | Cytotoxicity against human MDA-MB-361 cells | 20166697 |
| NON-PROTEIN TARGET | IC50 | = | 13.0 | nM | 7.89 | 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