Compound Detail
CHEMBL3977844
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O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccc(OC(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL3977844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IARQQKDGLMSINT-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
563.5
MW (Da)
5.14
ALogP
8
HBA
3
HBD
134.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.22
IC50 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | EC50 | = | 600.0 | nM | 6.22 | Cell Activity Inhibition Assay: To check the B-Raf cell activity inhibitory capa... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 610.0 | nM | 6.21 | Enzyme Assay: To check the B-Raf kinase inhibitory activity of the compounds of ... | - |
Data from ChEMBL 36 via Core Engine