Compound Detail
CHEMBL1091979
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Basic Information
| ChEMBL ID | CHEMBL1091979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFPCFVBFTMZGKT-UHFFFAOYSA-N |
3
Targets
3
Activities
3
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
1.85
ALogP
9
HBA
1
HBD
110.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.79
IC50 1 meas. best 8.52
Ki 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.79 | 6.79 | 164.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 43.0 | mL.min-1.kg-1 | Rattus norvegicus |
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 | = | 3.0 | nM | 8.52 | Inhibition of PI3Kalpha assessed as reduction in 3,4,5-inositoltriphosphate accu... | 20346656 |
| Serine/threonine-protein kinase mTOR | Ki | = | 30.0 | nM | 7.52 | Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphor... | 20346656 |
| NON-PROTEIN TARGET | EC50 | = | 164.0 | nM | 6.79 | Antiproliferative activity against human MCF7.1 cells after 3 days by celltiter-... | 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 | Liver microsomes | 1 |
| 20346656 | 10.1016/j.bmcl.2010.03.046 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine