Compound Detail
CHEMBL5518031
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O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
Basic Information
| ChEMBL ID | CHEMBL5518031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFKFMRKJGPZRSA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
7.72
ALogP
6
HBA
2
HBD
84.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 9.3 | 8.755 | 0.5 | 2 |
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | IC50 | 7.76 | 7.76 | 17.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Discoidin domain-containing receptor 2 | IC50 | = | 0.5 | nM | 9.3 | Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, T... | - |
| Discoidin domain-containing receptor 2 | IC50 | = | 6.1 | nM | 8.21 | Inhibition of flag-tagged DDR2 (unknown origin) by TR-FRET assay | 38452728 |
| Epithelial discoidin domain-containing receptor 1 | IC50 | = | 17.18 | nM | 7.76 | Inhibition of flag-tagged DDR1 (unknown origin) by TR-FRET assay | 38452728 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38452728 | 10.1016/j.ejmech.2024.116291 | Epithelial discoidin domain-containing receptor 1 | 1 |
| 38452728 | 10.1016/j.ejmech.2024.116291 | Discoidin domain-containing receptor 2 | 1 |
| 38452728 | 10.1016/j.ejmech.2024.116291 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 38452728 | 10.1016/j.ejmech.2024.116291 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine