Compound Detail
CHEMBL1090981
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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3[nH]c(=O)n4C)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL1090981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAYCQXRMZWBJOG-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
6.64
ALogP
7
HBA
3
HBD
118.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.16 | 6.18 | 70.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 70.0 | nM | 7.16 | Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells | 20199087 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 6300.0 | nM | 5.2 | 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