Compound Detail
CHEMBL3932078
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COCC(=O)N1CC[C@H](n2c(C)nc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)[C@@H](F)C1
Basic Information
| ChEMBL ID | CHEMBL3932078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQYYPCSULGHPTA-OZXSUGGESA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
579.0
MW (Da)
5.69
ALogP
8
HBA
0
HBD
95.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) CHEMBL2111351 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) | IC50 | = | 9.0 | nM | 8.05 | Cascade Assay: A BRAF-MEK-ERK cascade assay is used to evaluate the effects of t... | - |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 9.0 | nM | 8.05 | TR-FRET Assay: [MEK1 1mM ATP IC50 uM] A BRAF-MEK-ERK cascade assay is used to ev... | - |
| Cytochrome P450 3A4 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of CYP3A4 (unknown origin) | 35195996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35195996 | 10.1021/acs.jmedchem.1c02192 | Unchecked | 1 |
| 35195996 | 10.1021/acs.jmedchem.1c02192 | No relevant target | 1 |
| 35195996 | 10.1021/acs.jmedchem.1c02192 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine