Compound Detail
CHEMBL488812
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FC(F)(F)c1nc2c(N3CCN(CCCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL488812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVRSVBDDYFIPRX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
4.71
ALogP
5
HBA
3
HBD
76.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | IC50 | = | 2.3 | nM | 8.64 | Binding affinity to human 5HT1A receptor | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 3300.0 | nM | 5.48 | Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor | 18511284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18511284 | 10.1016/j.bmc.2008.05.024 | Gonadotropin-releasing hormone receptor | 1 |
| 18511284 | 10.1016/j.bmc.2008.05.024 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine