Compound Detail
CHEMBL556355
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COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](CO)NC3CCCC3)c2=O)c1Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL556355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLGBGCWJSYKVSY-GMUIIQOCSA-N |
| Parent Compound | CHEMBL403234 |
| Active Moiety | CHEMBL403234 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
584.0
MW (Da)
4.75
ALogP
7
HBA
2
HBD
85.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.59
Ki 1 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 0.36 | nM | 9.44 | Binding affinity to human GnRHR | 18442905 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 2.6 | nM | 8.59 | Antagonist activity at human GnRHR assessed as inhibition of calcium flux by IP3... | 18442905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18442905 | 10.1016/j.bmcl.2008.04.029 | Gonadotropin-releasing hormone receptor | 2 |
Data from ChEMBL 36 via Core Engine