Compound Detail
CHEMBL508435
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N[C@@H](Cn1c(=O)c(-c2ccc(COC(=O)C3CC3)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL508435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOYPVXXUUVHXLK-MHZLTWQESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
581.6
MW (Da)
5.04
ALogP
7
HBA
1
HBD
96.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.32
Ki 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 3.3 | nM | 8.48 | Binding affinity to human GnRHR | 18442910 |
| Cytochrome P450 3A4 | IC50 | = | 48.0 | nM | 7.32 | Inhibition of CYP3A4 | 18442910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18442910 | 10.1016/j.bmcl.2008.04.036 | Gonadotropin-releasing hormone receptor | 1 |
| 18442910 | 10.1016/j.bmcl.2008.04.036 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine