Compound Detail
CHEMBL510285
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COC(=O)CCCN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL510285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRLGCDYZXBVROR-SANMLTNESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
645.6
MW (Da)
5.62
ALogP
8
HBA
1
HBD
91.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.36
Ki 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 4.2 | nM | 8.38 | Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor... | 19006286 |
| Cytochrome P450 3A4 | IC50 | = | 440.0 | nM | 6.36 | Inhibition of CYP3A4 | 19006286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19006286 | 10.1021/jm8006454 | Gonadotropin-releasing hormone receptor | 2 |
| 19006286 | 10.1021/jm8006454 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine