Compound Detail
CHEMBL4282476
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Cc1cn([C@H]2C[C@@H](n3cc(CN4CCN(c5cccc6[nH]c(-c7ccc(C(C)(C)C)cc7)nc56)CC4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL4282476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNVNBGCWPMKMMQ-MPFGFTFXSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
3.12
ALogP
11
HBA
3
HBD
150.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Ki 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 5.7 | 5.7 | 1995.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 38.0 | nM | 7.42 | Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed ... | 30108717 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 1995.26 | nM | 5.7 | Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed ... | 30108717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108717 | 10.1039/C7MD00320J | Gonadotropin-releasing hormone receptor | 2 |
| 30108717 | 10.1039/C7MD00320J | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine