Compound Detail
CHEMBL455769
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COC(=O)CCCN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL455769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDMBTLJSOVSBHD-SANMLTNESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
631.6
MW (Da)
5.32
ALogP
8
HBA
1
HBD
91.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.29
Ki 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 7.5 | 7.5 | 32.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.29 | 6.29 | 510.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 32.0 | nM | 7.5 | Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in... | 18667310 |
| Gonadotropin-releasing hormone receptor | Ki | = | 32.0 | nM | 7.5 | Binding affinity to human GnRHR | 18442910 |
| Cytochrome P450 3A4 | IC50 | = | 510.0 | nM | 6.29 | Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay | 18667310 |
| Cytochrome P450 3A4 | IC50 | = | 510.0 | nM | 6.29 | Inhibition of CYP3A4 | 18442910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18667310 | 10.1016/j.bmcl.2008.07.059 | Cytochrome P450 3A4 | 1 |
| 18667310 | 10.1016/j.bmcl.2008.07.059 | Gonadotropin-releasing hormone receptor | 1 |
| 18442910 | 10.1016/j.bmcl.2008.04.036 | Gonadotropin-releasing hormone receptor | 1 |
| 18442910 | 10.1016/j.bmcl.2008.04.036 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine