Compound Detail
CHEMBL3983813
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COc1cnc(CN2CCC(c3ccc4c(c3)cc(C(=O)N3CCN(Cc5ccc(C#N)cc5)CC3)n4C)CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL3983813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDJLGEJZNYDGLD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
4.19
ALogP
8
HBA
0
HBD
90.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.11
EC50 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-AMP-activated protein kinase catalytic subunit alpha-2 CHEMBL2116 | EC50 | 8.48 | 8.48 | 3.3 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.11 | 7.515 | 7.8 | 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 | = | 3.3 | nM | 8.48 | 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 | = | 7.8 | nM | 8.11 | Cell Proliferation Inhibition Assay: In order to make human PIK3 CA mutation-pos... | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 120.0 | nM | 6.92 | Inhibitory Assay: Human PIK3CA mutation-positive breast cancer cell line MDA-MB-... | - |
Data from ChEMBL 36 via Core Engine