Compound Detail
CHEMBL449373
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Cc1c(-c2cccc(OCCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL449373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXMAQGOTQMHUBR-DEOSSOPVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
617.6
MW (Da)
5.27
ALogP
7
HBA
2
HBD
116.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.33 | 8.33 | 4.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 4.7 | nM | 8.33 | Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor e... | 18667310 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18667310 | 10.1016/j.bmcl.2008.07.059 | Gonadotropin-releasing hormone receptor | 2 |
| 18667310 | 10.1016/j.bmcl.2008.07.059 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine