Compound Detail
CHEMBL398060
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Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2ccccc2C(F)(F)F)CC3)c1
Basic Information
| ChEMBL ID | CHEMBL398060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZCXIZMEVHKXDT-XMMPIXPASA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
6.78
ALogP
3
HBA
2
HBD
61.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.33
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL3066 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 1.5 | nM | 8.82 | Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR | 17521908 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 47.0 | nM | 7.33 | Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimul... | 17521908 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 86.0 | nM | 7.07 | Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-... | 17521908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17521908 | 10.1016/j.bmcl.2007.05.009 | Gonadotropin-releasing hormone receptor | 3 |
Data from ChEMBL 36 via Core Engine