Compound Detail
CHEMBL280213
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CC(C)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
Basic Information
| ChEMBL ID | CHEMBL280213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDZAPFIWXGZZEY-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
664.8
MW (Da)
7.43
ALogP
7
HBA
1
HBD
76.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.4
Ki 1 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.54 | 8.54 | 2.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.4 | nM | 9.4 | Antagonist concentration required to inhibit specific binding of [125I]leuprorel... | 12502365 |
| Gonadotropin-releasing hormone receptor | Ki | = | 2.9 | nM | 8.54 | Binding affinity towards human gonadotropin-releasing hormone receptor | 14505682 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14505682 | 10.1016/s0960-894x(03)00746-7 | Gonadotropin-releasing hormone receptor | 1 |
| 12502365 | 10.1021/jm020180i | Gonadotropin-releasing hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine