Compound Detail
CHEMBL3968294
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COc1ccc(CN2CCC(c3ccc4[nH]c(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)nc4c3)CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL3968294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKRRTZFDLYCBDK-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.7
MW (Da)
5.32
ALogP
6
HBA
1
HBD
77.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.75
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.92 | 7.655 | 12.0 | 2 |
| AMP-activated protein kinase, AMPK CHEMBL2096907 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
| 5'-AMP-activated protein kinase catalytic subunit alpha-2 CHEMBL2116 | EC50 | 7.62 | 7.62 | 24.0 | 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 | = | 12.0 | nM | 7.92 | Cell Proliferation Inhibition Assay: In order to make human PIK3 CA mutation-pos... | - |
| AMP-activated protein kinase, AMPK | EC50 | = | 18.0 | nM | 7.75 | Activation of AMPK (unknown origin) | 35033884 |
| 5'-AMP-activated protein kinase catalytic subunit alpha-2 | EC50 | = | 24.0 | nM | 7.62 | Activation Assay: In order to make MDA-MB-453 cell become 15000 cells per well, ... | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 41.0 | nM | 7.39 | Inhibitory Assay: Human PIK3CA mutation-positive breast cancer cell line MDA-MB-... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35033884 | 10.1016/j.bmc.2022.116614 | No relevant target | 1 |
| 35033884 | 10.1016/j.bmc.2022.116614 | AMP-activated protein kinase, AMPK | 1 |
Data from ChEMBL 36 via Core Engine