Compound Detail
CHEMBL5414381
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COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOC5CCC5)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
Basic Information
| ChEMBL ID | CHEMBL5414381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNOVUHKABHKYTM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
663.7
MW (Da)
4.67
ALogP
11
HBA
2
HBD
132.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 4.17 | nM | 8.38 | Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as change... | 35998545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35998545 | 10.1016/j.ejmech.2022.114679 | Gonadotropin-releasing hormone receptor | 2 |
| 35998545 | 10.1016/j.ejmech.2022.114679 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine