Compound Detail
CHEMBL191817
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COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
Basic Information
| ChEMBL ID | CHEMBL191817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHWQBUMJKGGLOH-QFIPXVFZSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
3.85
ALogP
6
HBA
1
HBD
79.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.28
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.28 | 8.274 | 5.3 | 5 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 5.3 | nM | 8.28 | Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) u... | 15863308 |
| Gonadotropin-releasing hormone receptor | Ki | = | 5.3 | nM | 8.28 | Binding affinity to human GnRHR | 18442905 |
| Gonadotropin-releasing hormone receptor | Ki | = | 5.3 | nM | 8.28 | Binding affinity to human GnRHR | 18442910 |
| Gonadotropin-releasing hormone receptor | Ki | = | 5.3 | nM | 8.28 | Binding affinity at human GnRH receptor | 18419112 |
| Gonadotropin-releasing hormone receptor | Ki | = | 5.6 | nM | 8.25 | Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor... | 19006286 |
| Cytochrome P450 3A4 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of CYP3A4 | 18442910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15863308 | 10.1016/j.bmcl.2005.03.057 | Gonadotropin-releasing hormone receptor | 1 |
| 18442905 | 10.1016/j.bmcl.2008.04.029 | 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 |
| 18419112 | 10.1021/jm701249f | Gonadotropin-releasing hormone receptor | 1 |
| 19006286 | 10.1021/jm8006454 | Gonadotropin-releasing hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine