Compound Detail
CHEMBL5781067
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CC[C@H]1[C@H](c2cccc(OC)c2)OC(=O)N1c1cc(-c2cnc(N)nc2C(F)(F)F)nc(N2CCOCC2)n1
Basic Information
| ChEMBL ID | CHEMBL5781067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUGYZSIPEPJCFY-ICSRJNTNSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
3.86
ALogP
10
HBA
1
HBD
128.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.84 | 6.61 | 144.0 | 2 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL5169092 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 5.33 | 5.33 | 4700.0 | 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 | = | 71.0 | nM | 7.15 | Biochemical Assays for PI3Kalpha, PI3Kbeta: The luminescence-based ATP detection... | - |
| Unchecked | IC50 | = | 144.0 | nM | 6.84 | AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El... | - |
| Unchecked | IC50 | = | 420.0 | nM | 6.38 | AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El... | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 460.0 | nM | 6.34 | Biochemical Assays for PI3Kalpha, PI3Kbeta: The luminescence-based ATP detection... | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 930.0 | nM | 6.03 | AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El... | - |
| Serine/threonine-protein kinase mTOR | IC50 | = | 4700.0 | nM | 5.33 | Biochemical Assay for mTOR: TR-FRET assays for protein kinases uses a long-lifet... | - |
Data from ChEMBL 36 via Core Engine