Compound Detail
CHEMBL419998
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CCCC(=O)Nc1ccc(-c2cc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN(C)CCc2ccccn2)cc1
Basic Information
| ChEMBL ID | CHEMBL419998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYVPNPLKRVWBFI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
665.8
MW (Da)
7.11
ALogP
8
HBA
1
HBD
97.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.57 | 8.57 | 2.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 2.7 | nM | 8.57 | Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expres... | 11814807 |
| Gonadotropin-releasing hormone receptor | Ki | = | 2.7 | nM | 8.57 | Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the... | 12127532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11814807 | 10.1016/s0960-894x(01)00780-6 | Gonadotropin-releasing hormone receptor | 1 |
| 12127532 | 10.1016/s0960-894x(02)00370-0 | Gonadotropin-releasing hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine