Compound Detail
CHEMBL3969654
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CCOc1cnc(CN2CCC(n3cc4cc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)ccc4n3)CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL3969654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSBPMVRDJQONFS-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
607.7
MW (Da)
5.04
ALogP
8
HBA
0
HBD
79.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.07
IC50 1 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 9.26 | 9.26 | 0.6 | 1 |
| 5'-AMP-activated protein kinase catalytic subunit alpha-2 CHEMBL2116 | EC50 | 9.07 | 9.07 | 0.9 | 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 | = | 0.55 | nM | 9.26 | Cell Proliferation Inhibition Assay: In order to make human PIK3 CA mutation-pos... | - |
| 5'-AMP-activated protein kinase catalytic subunit alpha-2 | EC50 | = | 0.86 | nM | 9.07 | Activation Assay: In order to make MDA-MB-453 cell become 15000 cells per well, ... | - |
Data from ChEMBL 36 via Core Engine