Compound Detail
CHEMBL509267
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Cc1c(-c2cccc(OCCCCC(=O)O)c2F)c(=O)n(C[C@@H](c2ccccc2)N(C)C)c(=O)n1Cc1c(F)cccc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL509267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSBUNJVFFBYJER-MHZLTWQESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
659.6
MW (Da)
6.27
ALogP
7
HBA
1
HBD
93.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.38
Ki 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 15.0 | nM | 7.82 | Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in... | 18667310 |
| Cytochrome P450 3A4 | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay | 18667310 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18667310 | 10.1016/j.bmcl.2008.07.059 | Gonadotropin-releasing hormone receptor | 2 |
| 18667310 | 10.1016/j.bmcl.2008.07.059 | Cytochrome P450 3A4 | 1 |
| 18667310 | 10.1016/j.bmcl.2008.07.059 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine