Compound Detail
CHEMBL3753363
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CCCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc4[nH]nc(C5CC5)c4c3cc2OC)c1Cl
Basic Information
| ChEMBL ID | CHEMBL3753363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZUXEHZHKJOAQC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
503.0
MW (Da)
6.00
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 6.36 | 6.36 | 435.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 17.0 | nM | 7.77 | Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay | 26739779 |
| A-375 | IC50 | = | 435.0 | nM | 6.36 | Growth inhibition of human A375 cells | 26739779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26739779 | 10.1016/j.bmcl.2015.12.086 | Serine/threonine-protein kinase B-raf | 1 |
| 26739779 | 10.1016/j.bmcl.2015.12.086 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine