Compound Detail
CHEMBL189164
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N[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL189164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNIZBEIHYCQTEQ-QHCPKHFHSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
517.9
MW (Da)
5.24
ALogP
5
HBA
1
HBD
70.0
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.96
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.96 | 8.94 | 1.1 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 1.1 | nM | 8.96 | Binding affinity to human GnRHR | 18442910 |
| Gonadotropin-releasing hormone receptor | Ki | = | 1.2 | nM | 8.92 | Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) u... | 15863308 |
| Cytochrome P450 3A4 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of CYP3A4 | 18442910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15863308 | 10.1016/j.bmcl.2005.03.057 | 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