Compound Detail
CHEMBL448253
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Cc1c(-c2cccc(OCCCC(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL448253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOUIZGJPJARRHY-SANMLTNESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
599.6
MW (Da)
5.14
ALogP
7
HBA
2
HBD
116.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.64
Ki 1 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 7.5 | nM | 8.12 | Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor e... | 18667310 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 23.0 | nM | 7.64 | Antagonist activity at human GnRH receptor expressed in RBL cells assessed as in... | 18667310 |
| Cytochrome P450 3A4 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay | 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