Compound Detail
CHEMBL515123
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CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6nccnc56)CC4)cccc3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL515123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRIRODCBQYGJJC-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
5.79
ALogP
5
HBA
1
HBD
60.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.58
Ki 1 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 7.91 | 7.91 | 12.2 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 7.58 | 6.7267 | 26.0 | 3 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 12.2 | nM | 7.91 | Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed ... | 30108717 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 26.0 | nM | 7.58 | Displacement of [D-Trp6]-GnRH from human recombinant GnRH receptor | 19271735 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 400.0 | nM | 6.4 | Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-Gn... | 19271735 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 630.96 | nM | 6.2 | Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed ... | 30108717 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 5900.0 | nM | 5.23 | Antagonist activity at rat recombinant GnRH receptor assessed as inhibition of [... | 19271735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19271735 | 10.1021/jm801572m | Gonadotropin-releasing hormone receptor | 3 |
| 30108717 | 10.1039/C7MD00320J | Gonadotropin-releasing hormone receptor | 2 |
Data from ChEMBL 36 via Core Engine