Compound Detail
CHEMBL4518581
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Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL4518581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIVRPUROLKJDBN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
513.9
MW (Da)
5.86
ALogP
4
HBA
3
HBD
99.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 2.3 | nM | 8.64 | Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using hum... | 30529543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30529543 | 10.1016/j.ejmech.2018.11.033 | Serine/threonine-protein kinase B-raf | 1 |
| 30529543 | 10.1016/j.ejmech.2018.11.033 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine