Compound Detail
CHEMBL50546
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COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CN(C)CCc4ccccn4)n3c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL50546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGCGNLBZIDUYNA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
567.7
MW (Da)
6.03
ALogP
7
HBA
0
HBD
64.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.28 | 8.28 | 5.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 5.2 | nM | 8.28 | Binding affinity against human gonadotropin-releasing hormone receptor | 12699396 |
| Gonadotropin-releasing hormone receptor | Ki | = | 5.2 | nM | 8.28 | Binding affinity at human GnRH receptor | 18419112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12699396 | 10.1021/jm0205402 | Gonadotropin-releasing hormone receptor | 1 |
| 18419112 | 10.1021/jm701249f | Gonadotropin-releasing hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine