Compound Detail
CHEMBL178457
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Cc1c(-c2ccc3c(c2)OCO3)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
Basic Information
| ChEMBL ID | CHEMBL178457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFDBDHNMNCPWCW-QFIPXVFZSA-N |
2
Targets
4
Activities
2
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
3.74
ALogP
7
HBA
1
HBD
88.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.47
IC50 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.47 | 7.925 | 3.4 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | Ki | 5.0 | 5.0 | 9900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3280.0 | ng/mL.kg | Cercopithecidae |
| CL | 15.5 | mL.min-1.kg-1 | Cercopithecidae |
| Cmax | 854.54 | nM | Cercopithecidae |
| F | 32.0 | % | Cercopithecidae |
| T1/2 | 3.5 | hr | Cercopithecidae |
| Tmax | 4.0 | hr | Cercopithecidae |
| Vd | 4.6 | 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 | = | 3.4 | nM | 8.47 | Binding affinity for Human gonadotropin-releasing hormone receptor | 15715483 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 6.2 | nM | 8.21 | Inhibition of Human gonadotropin-releasing hormone receptor stimulated calcium f... | 15715483 |
| Gonadotropin-releasing hormone receptor | Ki | = | 42.0 | nM | 7.38 | Binding affinity for Monkey gonadotropin-releasing hormone receptor | 15715483 |
| Gonadotropin-releasing hormone receptor | Ki | = | 9900.0 | nM | 5.0 | 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 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine