Compound Detail
CHEMBL450414
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CN[C@@H](Cn1c(=O)c(-c2cccc(OCCCN(C)CC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL450414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISYCOCCYYPQGPS-MHZLTWQESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
674.7
MW (Da)
5.08
ALogP
8
HBA
2
HBD
105.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 7.46 | 7.46 | 35.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 35.0 | nM | 7.46 | Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor e... | 18667310 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18667310 | 10.1016/j.bmcl.2008.07.059 | Gonadotropin-releasing hormone receptor | 1 |
| 18667310 | 10.1016/j.bmcl.2008.07.059 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine