Compound Detail
CHEMBL452044
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FC(F)(F)C(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL452044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMUMRMJYVCLJBN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
4.96
ALogP
5
HBA
3
HBD
76.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 6300.0 | nM | 5.2 | Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 15000.0 | nM | 4.82 | Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor | 18511284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18511284 | 10.1016/j.bmc.2008.05.024 | Gonadotropin-releasing hormone receptor | 2 |
Data from ChEMBL 36 via Core Engine