Compound Detail
CHEMBL3920757
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COc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)cc3n2)c2cnn(C)c2)cc1F
Basic Information
| ChEMBL ID | CHEMBL3920757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAUXVEYDNKFQJQ-VWLOTQADSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
490.5
MW (Da)
3.62
ALogP
8
HBA
2
HBD
103.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.73 | 8.73 | 1.9 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 7.73 | 7.73 | 18.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 1.86 | nM | 8.73 | Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (... | - |
| Ribosomal protein S6 kinase alpha-1 | IC50 | = | 18.7 | nM | 7.73 | Phosphorylation Assay: HepG2 cells were obtained from ATCC and grown in DMEM sup... | - |
Data from ChEMBL 36 via Core Engine