Compound Detail
CHEMBL501329
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COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCC(=O)O)c3ccccc3)c2=O)c1F
Basic Information
| ChEMBL ID | CHEMBL501329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTGWEIMTGKBAKN-DEOSSOPVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
617.6
MW (Da)
5.14
ALogP
7
HBA
2
HBD
102.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.16
Ki 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.16 | 4.16 | 69000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 12.0 | nM | 7.92 | Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor... | 19006286 |
| Cytochrome P450 3A4 | IC50 | = | 69000.0 | nM | 4.16 | 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