Compound Detail
CHEMBL302769
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CCCC(=O)Nc1ccc(-c2nc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN(C)CCc2ccccn2)cc1
Basic Information
| ChEMBL ID | CHEMBL302769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAOJJKZOAZBHGI-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
666.8
MW (Da)
6.50
ALogP
9
HBA
1
HBD
110.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.12 | 8.12 | 7.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 7.5 | nM | 8.12 | Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the... | 12127532 |
| Gonadotropin-releasing hormone receptor | Ki | = | 7.5 | nM | 8.12 | Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by dis... | 12127533 |
| Gonadotropin-releasing hormone receptor | Ki | = | 7.5 | nM | 8.12 | Binding affinity at human GnRH receptor | 18419112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12127532 | 10.1016/s0960-894x(02)00370-0 | Gonadotropin-releasing hormone receptor | 1 |
| 12127533 | 10.1016/s0960-894x(02)00371-2 | Gonadotropin-releasing hormone receptor | 1 |
| 18419112 | 10.1021/jm701249f | Gonadotropin-releasing hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine