Compound Detail
CHEMBL1808987
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CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
Basic Information
| ChEMBL ID | CHEMBL1808987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAAMQZKICBFHHV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
3.10
ALogP
9
HBA
3
HBD
133.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
10
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 |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| MDA-MB-361 CHEMBL614129 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 7.61 | 7.61 | 24.5 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 0.5 | hr | Mus musculus |
| T1/2 | 0.5 | 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 | = | 0.4 | nM | 9.4 | Inhibition of mTOR | 21763134 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluor... | 21763134 |
| MDA-MB-361 | IC50 | = | 11.0 | nM | 7.96 | Growth inhibition of human MDA-MB-361 cells after 72 hrs | 21763134 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 24.5 | nM | 7.61 | Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluor... | 21763134 |
| PC-3 | IC50 | = | 41.0 | nM | 7.39 | 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