Compound Detail
CHEMBL4585638
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Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](N)c2ccccc2OCCCC(=O)O)c(=O)n1Cc1c(F)cccc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4585638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVKCGSJAEXXIHI-PMERELPUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
742.7
MW (Da)
4.70
ALogP
11
HBA
2
HBD
166.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 9.85 | 8.71 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.14 | nM | 9.85 | Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 c... | 27608177 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 26.9 | nM | 7.57 | Antagonist activity against human GnRH receptor expressed in HEK293 cells co-tra... | 27608177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27608177 | 10.1021/acs.jmedchem.6b01071 | Gonadotropin-releasing hormone receptor | 2 |
| 27608177 | 10.1021/acs.jmedchem.6b01071 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine