Compound Detail
CHEMBL472117
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FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5nc(C(F)(F)F)[nH]c45)CC3)cccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL472117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAWNXBFPDHQTHO-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.4
MW (Da)
4.68
ALogP
5
HBA
2
HBD
73.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.82
Ki 3 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.26 | 9.26 | 0.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 5.82 | 5.43 | 1500.0 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 4.82 | 4.45 | 15000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.55 | nM | 9.26 | Binding affinity to human 5HT1D receptor | 18511284 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 19.0 | nM | 7.72 | Binding affinity to human 5HT1A receptor | 18511284 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 60.0 | nM | 7.22 | Binding affinity to human 5HT1B receptor | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 1500.0 | nM | 5.82 | Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 9200.0 | nM | 5.04 | Antagonist activity at human recombinant GnRH receptor assessed as reduction in ... | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 15000.0 | nM | 4.82 | Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 83000.0 | nM | 4.08 | Antagonist activity at recombinant GnRH receptor in CO2 asphyxiated rat primary ... | 18511284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18511284 | 10.1016/j.bmc.2008.05.024 | Gonadotropin-releasing hormone receptor | 4 |
| 18511284 | 10.1016/j.bmc.2008.05.024 | 5-hydroxytryptamine receptor 1A | 1 |
| 18511284 | 10.1016/j.bmc.2008.05.024 | 5-hydroxytryptamine receptor 1B | 1 |
| 18511284 | 10.1016/j.bmc.2008.05.024 | 5-hydroxytryptamine receptor 1D | 1 |
Data from ChEMBL 36 via Core Engine