Compound Detail
CHEMBL434936
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COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
Basic Information
| ChEMBL ID | CHEMBL434936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZIURJIEJBKSKI-QFIPXVFZSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
531.5
MW (Da)
4.73
ALogP
6
HBA
1
HBD
79.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.22
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 9.22 | 9.196 | 0.6 | 5 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 7.0 | 7.0 | 100.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 0.6 | nM | 9.22 | Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in... | 18667310 |
| Gonadotropin-releasing hormone receptor | Ki | = | 0.64 | nM | 9.19 | Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) u... | 15863308 |
| Gonadotropin-releasing hormone receptor | Ki | = | 0.64 | nM | 9.19 | Binding affinity to human GnRHR | 18442910 |
| Gonadotropin-releasing hormone receptor | Ki | = | 0.64 | nM | 9.19 | Binding affinity at human GnRH receptor | 18419112 |
| Gonadotropin-releasing hormone receptor | Ki | = | 0.64 | nM | 9.19 | Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor... | 19006286 |
| Cytochrome P450 3A4 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay | 18667310 |
| Cytochrome P450 3A4 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of CYP3A4 | 18442910 |
| Cytochrome P450 3A4 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of CYP3A4 | 19006286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15863308 | 10.1016/j.bmcl.2005.03.057 | Gonadotropin-releasing hormone receptor | 1 |
| 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 |
| 18419112 | 10.1021/jm701249f | Gonadotropin-releasing hormone receptor | 1 |
| 19006286 | 10.1021/jm8006454 | Gonadotropin-releasing hormone receptor | 1 |
| 19006286 | 10.1021/jm8006454 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine