Compound Detail
CHEMBL1213951
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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)cc1
Basic Information
| ChEMBL ID | CHEMBL1213951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLASGDMSOKSPOZ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
5.69
ALogP
7
HBA
3
HBD
126.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.62 | 7.405 | 24.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 33640.0 | nM | Mus musculus |
| F | 24.0 | % | Mus musculus |
| T1/2 | 5.9 | hr | Mus musculus |
| Tmax | 3.0 | 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 | = | 24.0 | nM | 7.62 | Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 ce... | 20597484 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 64.0 | nM | 7.19 | Inhibition of B-Raf V600E mutant | 20597484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20597484 | 10.1021/jm100383b | Mus musculus | 4 |
| 20597484 | 10.1021/jm100383b | Serine/threonine-protein kinase B-raf | 2 |
| 20597484 | 10.1021/jm100383b | NON-PROTEIN TARGET | 1 |
| 20597484 | 10.1021/jm100383b | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine