Compound Detail
CHEMBL1093065
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Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C5CC5)nn4-c4ccccc4)cc3)c21
Basic Information
| ChEMBL ID | CHEMBL1093065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFIKCIOAHAQEJQ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
4.76
ALogP
7
HBA
3
HBD
118.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.84 | 5.79 | 143.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 143.0 | nM | 6.84 | Inhibition of human BRAF V600E mutant expressed in baculovirus system | 20199087 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 18200.0 | nM | 4.74 | Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells | 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