Compound Detail
CHEMBL111820
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COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)N(C)CCc3ccccn3)c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL111820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFKJZTZWKLEUHT-FQEVSTJZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
4.28
ALogP
7
HBA
0
HBD
69.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.3 | 6.8933 | 5.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 5.0 | nM | 8.3 | Binding affinity towards human gonadotropin-releasing hormone receptor expressed... | 12951117 |
| Gonadotropin-releasing hormone receptor | Ki | = | 470.0 | nM | 6.33 | Binding affinity at human GnRH receptor | 18419112 |
| Gonadotropin-releasing hormone receptor | Ki | = | 890.0 | nM | 6.05 | Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand... | 12951116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12951116 | 10.1016/s0960-894x(03)00620-6 | Gonadotropin-releasing hormone receptor | 1 |
| 12951117 | 10.1016/s0960-894x(03)00619-x | Gonadotropin-releasing hormone receptor | 1 |
| 18419112 | 10.1021/jm701249f | Gonadotropin-releasing hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine