Compound Detail
CHEMBL3976074
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Cn1cc([C@@H](NC(=O)c2ccc3cnc(Nc4ccnn4C)cc3c2)c2ccc(Cl)c(F)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL3976074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYTILZIKFSZLNP-DEOSSOPVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
489.9
MW (Da)
4.76
ALogP
7
HBA
2
HBD
89.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 2.29 | nM | 8.64 | Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (... | - |
| Ribosomal protein S6 kinase alpha-1 | IC50 | = | 9.97 | nM | 8.0 | Phosphorylation Assay: HepG2 cells were obtained from ATCC and grown in DMEM sup... | - |
Data from ChEMBL 36 via Core Engine