Compound Detail
CHEMBL1090290
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CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)n(-c2ccc(F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL1090290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFYTYSBDIIRVNL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
6.46
ALogP
6
HBA
4
HBD
129.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.69 | 6.655 | 203.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 203.0 | nM | 6.69 | Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells | 20199087 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 240.0 | nM | 6.62 | Inhibition of human BRAF V600E mutant expressed in baculovirus system | 20199087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20199087 | 10.1021/jm900607f | Serine/threonine-protein kinase B-raf | 2 |
| 20199087 | 10.1021/jm900607f | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine