Compound Detail
CHEMBL4294163
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CC(C)(C)OC(=O)N[C@@H](Cn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4294163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYUKNIVKLYQDEA-VWLOTQADSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
4.42
ALogP
9
HBA
3
HBD
141.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.0
Ki 1 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 6.73 | 6.73 | 186.0 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 186.0 | nM | 6.73 | Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed ... | 30108717 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 10000.0 | nM | 5.0 | 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 |
Data from ChEMBL 36 via Core Engine