Compound Detail
CHEMBL3969698
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COc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4cc(C)nn4C)cc3c2)c2cnn(C)c2)cc1F
Basic Information
| ChEMBL ID | CHEMBL3969698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIJDDQGSYWWTTP-SANMLTNESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.42
ALogP
8
HBA
2
HBD
98.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 7.52 | 7.52 | 30.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 4.6 | nM | 8.34 | Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (... | - |
| Ribosomal protein S6 kinase alpha-1 | IC50 | = | 30.4 | nM | 7.52 | Phosphorylation Assay: HepG2 cells were obtained from ATCC and grown in DMEM sup... | - |
Data from ChEMBL 36 via Core Engine