Compound Detail
CHEMBL4173065
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Cc1cccc(F)c1Cn1c(C)c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL4173065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWEXYVCUTKXHLP-LJAQVGFWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
685.7
MW (Da)
4.94
ALogP
9
HBA
2
HBD
113.0
PSA (Ų)
0.15
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 9.34 | 8.77 | 0.5 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL5647 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 6.55 | 6.55 | 279.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.46 | nM | 9.34 | Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 c... | 29335207 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 3.8 | nM | 8.42 | Displacement of [125I]D-Trp6-LHRH from monkey GnRH receptor expressed in HEK293 ... | 29335207 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 6.3 | nM | 8.2 | Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressi... | 29335207 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 279.0 | nM | 6.55 | Antagonist activity at rat GnRH receptor expressed in HEK293 cells co-expressing... | 29335207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29335207 | 10.1016/j.ejmech.2017.12.095 | Gonadotropin-releasing hormone receptor | 4 |
Data from ChEMBL 36 via Core Engine