Compound Detail
CHEMBL1090599
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1090599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQIFXGYWHHKPCK-UHFFFAOYSA-N |
3
Targets
3
Activities
3
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
1.55
ALogP
9
HBA
1
HBD
110.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.72
IC50 1 meas. best 8.3
Ki 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 9.72 | 9.72 | 0.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 7.3 | 7.3 | 50.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 94.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 0.19 | nM | 9.72 | Antiproliferative activity against human MCF7.1 cells after 3 days by celltiter-... | 20346656 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 5.0 | nM | 8.3 | Inhibition of PI3Kalpha assessed as reduction in 3,4,5-inositoltriphosphate accu... | 20346656 |
| Serine/threonine-protein kinase mTOR | Ki | = | 50.0 | nM | 7.3 | Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphor... | 20346656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20346656 | 10.1016/j.bmcl.2010.03.046 | Rattus norvegicus | 2 |
| 20346656 | 10.1016/j.bmcl.2010.03.046 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 20346656 | 10.1016/j.bmcl.2010.03.046 | Serine/threonine-protein kinase mTOR | 1 |
| 20346656 | 10.1016/j.bmcl.2010.03.046 | NON-PROTEIN TARGET | 1 |
| 20346656 | 10.1016/j.bmcl.2010.03.046 | No relevant target | 1 |
| 20346656 | 10.1016/j.bmcl.2010.03.046 | Liver microsomes | 1 |
| 20346656 | 10.1016/j.bmcl.2010.03.046 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine