Compound Detail
CHEMBL1090449
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CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2F)n(-c2ccccc2)n1
Basic Information
| ChEMBL ID | CHEMBL1090449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQWSQLVPFGGLET-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
5.31
ALogP
6
HBA
4
HBD
129.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.12 | 6.995 | 75.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 15020.0 | nM | Mus musculus |
| F | 24.0 | % | Mus musculus |
| T1/2 | 2.8 | hr | Mus musculus |
| Tmax | 0.25 | 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 | = | 75.0 | nM | 7.12 | Inhibition of human BRAF V600E mutant expressed in baculovirus system | 20199087 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 135.0 | nM | 6.87 | Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells | 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 | 2 |
| 20199087 | 10.1021/jm900607f | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine