Compound Detail
CHEMBL6057016
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C[C@H]1[C@H](c2ccccc2)OC(=O)N1c1cc(-c2cnc(N)nc2C(F)(F)F)nc(N2CCOCC2)n1
Basic Information
| ChEMBL ID | CHEMBL6057016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRRFNJXQNRYVNT-SCLBCKFNSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
3.46
ALogP
9
HBA
1
HBD
119.6
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.92 | 6.81 | 119.0 | 2 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL5169092 | IC50 | 6.36 | 6.36 | 434.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 5.65 | 5.65 | 2250.0 | 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 | = | 23.0 | nM | 7.64 | Biochemical Assays for PI3Kalpha, PI3Kbeta: The luminescence-based ATP detection... | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 31.0 | nM | 7.51 | Biochemical Assays for PI3Kalpha, PI3Kbeta: The luminescence-based ATP detection... | - |
| Unchecked | IC50 | = | 119.0 | nM | 6.92 | AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El... | - |
| Unchecked | IC50 | = | 201.0 | nM | 6.7 | AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El... | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 434.0 | nM | 6.36 | AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El... | - |
| Serine/threonine-protein kinase mTOR | IC50 | = | 2250.0 | nM | 5.65 | Biochemical Assay for mTOR: TR-FRET assays for protein kinases uses a long-lifet... | - |
Data from ChEMBL 36 via Core Engine