Compound Detail
CHEMBL4854916
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CCCC[C@H]1N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C(=O)[C@H]2CCCN21
Basic Information
| ChEMBL ID | CHEMBL4854916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAJAOOPENTZJHO-FGZHOGPDSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.86
ALogP
5
HBA
1
HBD
78.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.12
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor 2 CHEMBL3191 | EC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor 2 | EC50 | = | 7500.0 | nM | 5.12 | Agonist activity at human BLT2 overexpressed in CHO-K1 cells assessed as accumul... | 34413955 |
| Type-1 angiotensin II receptor | IC50 | = | 10000.0 | nM | 5.0 | Antagonist activity at human AT1 overexpressed in CHO-K1 cells in presence of 10... | 34413955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34413955 | 10.1021/acsmedchemlett.1c00240 | Leukotriene B4 receptor 2 | 2 |
| 34413955 | 10.1021/acsmedchemlett.1c00240 | Type-1 angiotensin II receptor | 1 |
| 34413955 | 10.1021/acsmedchemlett.1c00240 | Leukotriene B4 receptor 1 | 1 |
| 34413955 | 10.1021/acsmedchemlett.1c00240 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine