Compound Detail
CHEMBL452547
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CCc1ccc(-c2nc3c(N4CCN(CCOc5cccc6nc(C(F)(F)F)[nH]c56)CC4)cccc3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL452547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHVQCMAHEGNPBI-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
5.89
ALogP
5
HBA
2
HBD
73.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 6.66 | 6.15 | 220.0 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 220.0 | nM | 6.66 | Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 2300.0 | nM | 5.64 | Antagonist activity at human recombinant GnRH receptor assessed as reduction in ... | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 5200.0 | nM | 5.28 | 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 | 3 |
Data from ChEMBL 36 via Core Engine