Compound Detail
CHEMBL359894
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COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL359894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPHKXPKCNHWKFN-DEOSSOPVSA-N |
2
Targets
7
Activities
2
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
4.02
ALogP
6
HBA
1
HBD
79.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.64
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.64 | 8.352 | 2.3 | 5 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | Ki | 5.12 | 5.12 | 7600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1126.0 | ng/mL.kg | Cercopithecidae |
| CL | 16.9 | mL.min-1.kg-1 | Cercopithecidae |
| Cmax | 795.79 | nM | Cercopithecidae |
| F | 9.9 | % | Cercopithecidae |
| T1/2 | 3.3 | hr | Cercopithecidae |
| Tmax | 2.3 | hr | Cercopithecidae |
| Vd | 4.9 | L.kg-1 | Cercopithecidae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 2.3 | nM | 8.64 | Binding affinity for Human gonadotropin-releasing hormone receptor | 15715483 |
| Gonadotropin-releasing hormone receptor | Ki | = | 2.3 | nM | 8.64 | Binding affinity was determined against human gonadotropin-releasing hormone rec... | 15713397 |
| Gonadotropin-releasing hormone receptor | Ki | = | 2.3 | nM | 8.64 | Binding affinity at human GnRH receptor | 18419112 |
| Gonadotropin-releasing hormone receptor | Ki | = | 3.2 | nM | 8.49 | Binding affinity to human GnRHR | 18442905 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Human gonadotropin-releasing hormone receptor stimulated calcium f... | 15715483 |
| Gonadotropin-releasing hormone receptor | Ki | = | 45.0 | nM | 7.35 | Binding affinity for Monkey gonadotropin-releasing hormone receptor | 15715483 |
| Gonadotropin-releasing hormone receptor | Ki | = | 7600.0 | nM | 5.12 | Binding affinity for Rat gonadotropin-releasing hormone receptor | 15715483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15715483 | 10.1021/jm049218c | ADMET | 7 |
| 15715483 | 10.1021/jm049218c | Gonadotropin-releasing hormone receptor | 4 |
| 15713397 | 10.1016/j.bmcl.2005.01.009 | Gonadotropin-releasing hormone receptor | 1 |
| 18442905 | 10.1016/j.bmcl.2008.04.029 | Gonadotropin-releasing hormone receptor | 1 |
| 18419112 | 10.1021/jm701249f | Gonadotropin-releasing hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine