Compound Detail
CHEMBL468551
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COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
Basic Information
| ChEMBL ID | CHEMBL468551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEOBYHAZFRJFPZ-QFIPXVFZSA-N |
3
Targets
5
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
5.04
ALogP
6
HBA
1
HBD
79.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.3
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 9.3 | 9.3 | 0.5 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 46.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 27.5 | nM | Rattus norvegicus |
| T1/2 | 43.0 | hr | - |
| Tmax | 1.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.5 | nM | 9.3 | Antagonist activity at human GnRH receptor expressed in RBL1 cells assessed as i... | 19006286 |
| Gonadotropin-releasing hormone receptor | Ki | = | 0.5 | nM | 9.3 | Binding affinity at human GnRH receptor | 18419112 |
| Gonadotropin-releasing hormone receptor | Ki | = | 0.5 | nM | 9.3 | Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor... | 19006286 |
| Cytochrome P450 3A4 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of CYP3A4 | 19006286 |
| Gonadotropin-releasing hormone receptor | Ki | = | 1200.0 | nM | 5.92 | Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from rat GnRH receptor e... | 19006286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19006286 | 10.1021/jm8006454 | Gonadotropin-releasing hormone receptor | 3 |
| 19006286 | 10.1021/jm8006454 | Rattus norvegicus | 3 |
| 19006286 | 10.1021/jm8006454 | No relevant target | 2 |
| 19006286 | 10.1021/jm8006454 | Caco-2 | 2 |
| 18419112 | 10.1021/jm701249f | Gonadotropin-releasing hormone receptor | 1 |
| 19006286 | 10.1021/jm8006454 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine