Compound Detail
CHEMBL364914
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COc1cccc(-c2cn(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
Basic Information
| ChEMBL ID | CHEMBL364914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRKSCYLPVRPFEA-QFIPXVFZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
3.12
ALogP
8
HBA
1
HBD
113.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.05
IC50 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 9.05 | 9.05 | 0.9 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 0.9 | nM | 9.05 | Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) u... | 15863308 |
| Gonadotropin-releasing hormone receptor | Ki | = | 0.9 | nM | 9.05 | Binding affinity to human GnRHR | 18442910 |
| Cytochrome P450 3A4 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of CYP3A4 | 18442910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15863308 | 10.1016/j.bmcl.2005.03.057 | 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