Compound Detail
CHEMBL1808990
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O=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL1808990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDCAVNQUDWDLDZ-SANMLTNESA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
3.01
ALogP
10
HBA
3
HBD
143.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| MDA-MB-361 CHEMBL614129 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 0.5 | hr | Mus musculus |
| T1/2 | 0.4667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.3 | nM | 9.52 | Inhibition of mTOR | 21763134 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 1.4 | nM | 8.85 | Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluor... | 21763134 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluor... | 21763134 |
| MDA-MB-361 | IC50 | = | 8.0 | nM | 8.1 | Growth inhibition of human MDA-MB-361 cells after 72 hrs | 21763134 |
| PC-3 | IC50 | = | 27.0 | nM | 7.57 | Growth inhibition of human PC3 cells after 72 hrs | 21763134 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21763134 | 10.1016/j.bmcl.2011.06.063 | Liver microsomes | 2 |
| 21763134 | 10.1016/j.bmcl.2011.06.063 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 21763134 | 10.1016/j.bmcl.2011.06.063 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 21763134 | 10.1016/j.bmcl.2011.06.063 | Serine/threonine-protein kinase mTOR | 1 |
| 21763134 | 10.1016/j.bmcl.2011.06.063 | MDA-MB-361 | 1 |
| 21763134 | 10.1016/j.bmcl.2011.06.063 | PC-3 | 1 |
| 21763134 | 10.1016/j.bmcl.2011.06.063 | No relevant target | 1 |
| 21763134 | 10.1016/j.bmcl.2011.06.063 | Liver | 1 |
Data from ChEMBL 36 via Core Engine