Compound Detail
CHEMBL4095541
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COCCNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
Basic Information
| ChEMBL ID | CHEMBL4095541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNZZVCKRLHBZKX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
548.0
MW (Da)
5.44
ALogP
6
HBA
3
HBD
105.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.37 | 7.37 | 43.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 43.1 | nM | 7.37 | Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416... | 28242553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28242553 | 10.1016/j.ejmech.2017.02.041 | Serine/threonine-protein kinase B-raf | 2 |
Data from ChEMBL 36 via Core Engine