Compound Detail
CHEMBL3957047
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COc1cc(Oc2nccc(C)n2)ccc1-c1cc2c(cc1F)ncc1ncn(C3(C)CCN(CCO)CC3)c12
Basic Information
| ChEMBL ID | CHEMBL3957047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUFUIJMKGKKREO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
5.09
ALogP
9
HBA
1
HBD
98.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
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 | 7.89 | 7.89 | 13.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.89 | 7.89 | 13.0 | 2 |
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 | = | 13.0 | nM | 7.89 | 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 | = | 13.0 | nM | 7.89 | Radioactive Binding Assay: The radioactive filter binding assay is standardized ... | - |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 13.0 | nM | 7.89 | TR-FRET Assay: [MEK1 1mM ATP IC50 uM] A BRAF-MEK-ERK cascade assay is used to ev... | - |
Data from ChEMBL 36 via Core Engine