Compound Detail
CHEMBL503624
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CCOC(=O)CNCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL503624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGMLBVPTUVDZPK-MHZLTWQESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
598.6
MW (Da)
4.24
ALogP
8
HBA
2
HBD
108.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.46
Ki 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 6.96 | 6.96 | 110.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.46 | 6.46 | 350.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 110.0 | nM | 6.96 | Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in... | 18667310 |
| Gonadotropin-releasing hormone receptor | Ki | = | 110.0 | nM | 6.96 | Binding affinity to human GnRHR | 18442910 |
| Cytochrome P450 3A4 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay | 18667310 |
| Cytochrome P450 3A4 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of CYP3A4 | 18442910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18667310 | 10.1016/j.bmcl.2008.07.059 | Cytochrome P450 3A4 | 1 |
| 18667310 | 10.1016/j.bmcl.2008.07.059 | Gonadotropin-releasing hormone receptor | 1 |
| 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