Compound Detail
CHEMBL3954787
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O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1cc2ccccc2o1
Basic Information
| ChEMBL ID | CHEMBL3954787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLIOVQAWYFLLCG-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
4.98
ALogP
8
HBA
3
HBD
138.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.37
IC50 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.08 | 6.08 | 832.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 832.0 | nM | 6.08 | Enzyme Assay: To check the B-Raf kinase inhibitory activity of the compounds of ... | - |
| Serine/threonine-protein kinase B-raf | EC50 | = | 4300.0 | nM | 5.37 | Cell Activity Inhibition Assay: To check the B-Raf cell activity inhibitory capa... | - |
Data from ChEMBL 36 via Core Engine