Compound Detail
CHEMBL117670
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COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)CC(C)C)c2=O)c1F
Basic Information
| ChEMBL ID | CHEMBL117670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAXNMKDHPDZTAV-MRXNPFEDSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
3.83
ALogP
6
HBA
1
HBD
79.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.19 | 8.19 | 6.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 65.7 | mL.min-1.kg-1 | Mus musculus |
| F | 6.0 | % | Mus musculus |
| T1/2 | 0.7 | hr | Mus musculus |
| Vd | 3.9 | L.kg-1 | Mus musculus |
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 towards human gonadotropin releasing hormone receptor using des... | 15214774 |
| Gonadotropin-releasing hormone receptor | Ki | = | 6.4 | nM | 8.19 | Binding affinity for Human gonadotropin-releasing hormone receptor | 15715483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214774 | 10.1021/jm049791w | Mus musculus | 4 |
| 15214774 | 10.1021/jm049791w | Gonadotropin-releasing hormone receptor | 1 |
| 15715483 | 10.1021/jm049218c | Gonadotropin-releasing hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine