Compound Detail
CHEMBL5518141
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O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5518141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSHIHTOCBJCFPZ-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
642.5
MW (Da)
6.60
ALogP
7
HBA
3
HBD
105.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.3 | 7.25 | 50.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of VEGFR2 (unknown origin) | 38728867 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 50.0 | nM | 7.3 | Inhibition of wild type BRAF (unknown origin) | 38728867 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 50.0 | nM | 7.3 | Inhibition of wild-type B-RAF (unknown origin) | 38954961 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 63.0 | nM | 7.2 | Inhibition of BRAF V600E mutant (unknown origin) | 38728867 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 63.0 | nM | 7.2 | Inhibition of B-RAF V600E mutant (unknown origin) | 38954961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38728867 | 10.1016/j.ejmech.2024.116472 | Serine/threonine-protein kinase B-raf | 2 |
| 38954961 | 10.1016/j.ejmech.2024.116631 | Serine/threonine-protein kinase B-raf | 2 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine