Compound Detail
CHEMBL1090978
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Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccnc4)c4ccccc34)c21
Basic Information
| ChEMBL ID | CHEMBL1090978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBNYIHPVUCADJR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
5.73
ALogP
8
HBA
3
HBD
131.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.0 | 6.55 | 100.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 4207.0 | nM | Mus musculus |
| F | 5.0 | % | Mus musculus |
| T1/2 | 0.8 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 100.0 | nM | 7.0 | Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells | 20199087 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 790.0 | nM | 6.1 | Inhibition of human BRAF V600E mutant expressed in baculovirus system | 20199087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20199087 | 10.1021/jm900607f | Mus musculus | 4 |
| 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