Compound Detail
CHEMBL3951376
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Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1[C@H]1CCN(C(=O)C2CCO2)C[C@@H]1F
Basic Information
| ChEMBL ID | CHEMBL3951376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNEIJRJUSPJYIW-UDMWCJJBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
591.0
MW (Da)
5.84
ALogP
8
HBA
0
HBD
95.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
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 | 7.96 | 7.96 | 11.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.96 | 7.96 | 11.0 | 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 | = | 11.0 | nM | 7.96 | 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 | = | 11.0 | nM | 7.96 | Radioactive Binding Assay: The radioactive filter binding assay is standardized ... | - |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 11.0 | nM | 7.96 | 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