Compound Detail
CHEMBL112131
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COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CNCC(C)C)c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL112131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGNXZWZVWKPVAS-KRWDZBQOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
4.13
ALogP
6
HBA
1
HBD
65.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 1200.0 | nM | 5.92 | Binding affinity towards human gonadotropin-releasing hormone receptor expressed... | 12951117 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12951117 | 10.1016/s0960-894x(03)00619-x | Gonadotropin-releasing hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine