Compound Detail
CHEMBL450471
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O=C(O)CCCN[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL450471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXJLFSUTNCMCGA-SANMLTNESA-N |
2
Targets
5
Activities
2
Assay Types
15
PK Parameters
6
Publications
0
Known Names
Molecular Properties
604.0
MW (Da)
5.73
ALogP
6
HBA
2
HBD
93.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Ki 2 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.5 | 8.485 | 3.2 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.8 | 4.785 | 15848.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 131.8 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 11097.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 37.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.9 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 9.5 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 246.69 | nM | Rattus norvegicus |
| Cmax | 13036.42 | nM | Macaca fascicularis |
| F | 3.0 | % | Rattus norvegicus |
| F | 52.7 | % | Macaca fascicularis |
| T1/2 | 0.4 | hr | Rattus norvegicus |
| T1/2 | 7.5 | hr | Macaca fascicularis |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Tmax | 0.63 | hr | Macaca fascicularis |
| Vd | 1.3 | L.kg-1 | Rattus norvegicus |
| Vd | 4.9 | L.kg-1 | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 3.162 | nM | 8.5 | Binding affinity to human GnRHR | 18442910 |
| Gonadotropin-releasing hormone receptor | Ki | = | 3.4 | nM | 8.47 | Binding affinity to human GnRHR | 18442910 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 11.0 | nM | 7.96 | Antagonist activity at human GnRHR expressed in RBL cells assessed as inhibition... | 18442910 |
| Cytochrome P450 3A4 | IC50 | = | 15848.93 | nM | 4.8 | Inhibition of CYP3A4 | 18442910 |
| Cytochrome P450 3A4 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of CYP3A4 | 18442910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18442910 | 10.1016/j.bmcl.2008.04.036 | Rattus norvegicus | 7 |
| 18442910 | 10.1016/j.bmcl.2008.04.036 | Cynomolgus monkey | 7 |
| 18442910 | 10.1016/j.bmcl.2008.04.036 | Gonadotropin-releasing hormone receptor | 5 |
| 18442910 | 10.1016/j.bmcl.2008.04.036 | Cytochrome P450 3A4 | 2 |
| 18442910 | 10.1016/j.bmcl.2008.04.036 | Liver microsomes | 1 |
| 18442910 | 10.1016/j.bmcl.2008.04.036 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine