Compound Detail
CHEMBL179269
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CN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL179269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUNVFFCNHYEXAC-VWLOTQADSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
4.28
ALogP
6
HBA
1
HBD
65.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.19
IC50 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.19 | 7.69 | 6.4 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | Ki | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 6.4 | nM | 8.19 | Binding affinity for Human gonadotropin-releasing hormone receptor | 15715483 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 34.0 | nM | 7.47 | Inhibition of Human gonadotropin-releasing hormone receptor stimulated calcium f... | 15715483 |
| Gonadotropin-releasing hormone receptor | Ki | = | 65.0 | nM | 7.19 | Binding affinity for Monkey gonadotropin-releasing hormone receptor | 15715483 |
| Gonadotropin-releasing hormone receptor | Ki | = | 7700.0 | nM | 5.11 | Binding affinity for Rat gonadotropin-releasing hormone receptor | 15715483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15715483 | 10.1021/jm049218c | Gonadotropin-releasing hormone receptor | 4 |
Data from ChEMBL 36 via Core Engine