Compound Detail
CHEMBL4169891
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(F)cc([C@H](Cn2c(=O)c(N3CCN(Cc4ccc(C(F)(F)F)o4)CC3)c(C)n(Cc3c(F)cccc3F)c2=O)NCCCC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL4169891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZTDNNCBRGJPBF-LJAQVGFWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
721.7
MW (Da)
5.22
ALogP
9
HBA
2
HBD
113.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 9.48 | 8.895 | 0.3 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL5647 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.33 | nM | 9.48 | Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 c... | 29335207 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 4.2 | nM | 8.38 | Displacement of [125I]D-Trp6-LHRH from monkey GnRH receptor expressed in HEK293 ... | 29335207 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 4.9 | nM | 8.31 | Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressi... | 29335207 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 170.0 | nM | 6.77 | 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 |
| 29335207 | 10.1016/j.ejmech.2017.12.095 | Cytochrome P450 3A4 | 2 |
| 29335207 | 10.1016/j.ejmech.2017.12.095 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine