Compound Detail
CHEMBL3974369
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Cc1cc(Oc2ncccn2)ccc1-c1cc2c(cc1F)ncc1nc(C)n([C@H]3CCN(C(=O)CO)C[C@@H]3F)c12
Basic Information
| ChEMBL ID | CHEMBL3974369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXDYCEVDYKSUGB-OZXSUGGESA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
4.69
ALogP
8
HBA
1
HBD
106.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.59
EC50 1 meas. best 4.72
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 | 8.59 | 8.59 | 2.6 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 8.59 | 8.59 | 2.6 | 2 |
| Unchecked CHEMBL612545 | EC50 | 4.72 | 4.72 | 19000.0 | 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 | = | 2.6 | nM | 8.59 | 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 | = | 2.6 | nM | 8.59 | Radioactive Binding Assay: The radioactive filter binding assay is standardized ... | - |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 2.6 | nM | 8.59 | TR-FRET Assay: [MEK1 1mM ATP IC50 uM] A BRAF-MEK-ERK cascade assay is used to ev... | - |
| Unchecked | EC50 | = | 19000.0 | nM | 4.72 | Inhibition of ERK phosphorylation in human A-375 cells incubated for 3 hrs by DE... | 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