Compound Detail
CHEMBL505033
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Cc1c(-c2cccc(OCCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL505033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWIQHIRTDVHNNM-SANMLTNESA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
645.6
MW (Da)
6.05
ALogP
7
HBA
2
HBD
116.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.22
Ki 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.92 | 8.905 | 1.2 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 3.7 | % | Rattus norvegicus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.6 | nM | 9.22 | Antagonist activity at human GnRH receptor expressed in RBL cells assessed as in... | 18667310 |
| Gonadotropin-releasing hormone receptor | Ki | = | 1.2 | nM | 8.92 | Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor e... | 18667310 |
| Gonadotropin-releasing hormone receptor | Ki | = | 1.3 | nM | 8.89 | Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in... | 18667310 |
| Cytochrome P450 3A4 | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay | 18667310 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18667310 | 10.1016/j.bmcl.2008.07.059 | Gonadotropin-releasing hormone receptor | 3 |
| 18667310 | 10.1016/j.bmcl.2008.07.059 | Rattus norvegicus | 3 |
| 18667310 | 10.1016/j.bmcl.2008.07.059 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine