Compound Detail
CHEMBL3799451
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Basic Information
| ChEMBL ID | CHEMBL3799451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HELVMFLMFAYVHW-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
4.51
ALogP
7
HBA
3
HBD
125.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
EC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.75 | 7.2825 | 18.0 | 4 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | EC50 | 6.47 | 5.915 | 340.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 18.0 | nM | 7.75 | Inhibition of B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylati... | 27085672 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 40.0 | nM | 7.4 | Inhibition of B-Raf V600E mutant in human A375 cells assessed as ERK phosphoryla... | 27085672 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 51.0 | nM | 7.29 | Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation ... | 27085672 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 206.0 | nM | 6.69 | Enzyme Assay: To check the B-Raf kinase inhibitory activity of the compounds of ... | - |
| Serine/threonine-protein kinase B-raf | EC50 | = | 340.0 | nM | 6.47 | Cell Activity Inhibition Assay: To check the B-Raf cell activity inhibitory capa... | - |
| Serine/threonine-protein kinase B-raf | EC50 | = | 4370.0 | nM | 5.36 | Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in E... | 27085672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27085672 | 10.1016/j.bmc.2016.03.055 | Serine/threonine-protein kinase B-raf | 5 |
| 27085672 | 10.1016/j.bmc.2016.03.055 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine