Compound Detail
CHEMBL512893
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FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL512893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPFVOMYXTKCCLP-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
4.32
ALogP
5
HBA
3
HBD
76.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.1
Ki 1 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 6.1 | 5.85 | 790.0 | 3 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 4.68 | 4.4 | 21000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 2.8 | nM | 8.55 | Binding affinity to human 5HT1A receptor | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 800.0 | nM | 6.1 | Binding affinity at human GnRH receptor by competition binding assay | 18419112 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 790.0 | nM | 6.1 | Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 4500.0 | nM | 5.35 | Antagonist activity at human recombinant GnRH receptor assessed as reduction in ... | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 21000.0 | nM | 4.68 | Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 76000.0 | nM | 4.12 | 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 |
| 18419112 | 10.1021/jm701249f | Gonadotropin-releasing hormone receptor | 1 |
| 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