Compound Detail
CHEMBL517881
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CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL517881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLQLJTQBIWNDOX-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
4.38
ALogP
5
HBA
3
HBD
100.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 8.24 | 7.93 | 5.7 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 7.14 | 6.73 | 72.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 5.7 | nM | 8.24 | Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 24.0 | nM | 7.62 | Antagonist activity at human recombinant GnRH receptor assessed as reduction in ... | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 72.0 | nM | 7.14 | Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 480.0 | nM | 6.32 | 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 |
Data from ChEMBL 36 via Core Engine