Compound Detail
CHEMBL3966762
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COc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C#N)cc6)CC5)[nH]c4c3)CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL3966762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZCFJOURTVGXMQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
4.18
ALogP
7
HBA
1
HBD
101.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
EC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-AMP-activated protein kinase catalytic subunit alpha-2 CHEMBL2116 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.4 | 7.1 | 40.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-AMP-activated protein kinase catalytic subunit alpha-2 | EC50 | = | 19.0 | nM | 7.72 | 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 | = | 40.0 | nM | 7.4 | Cell Proliferation Inhibition Assay: In order to make human PIK3 CA mutation-pos... | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 160.0 | nM | 6.8 | Inhibitory Assay: Human PIK3CA mutation-positive breast cancer cell line MDA-MB-... | - |
Data from ChEMBL 36 via Core Engine