Compound Detail
CHEMBL4634728
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Cc1cc(OCCC[n+]2c(C)cc(/C=C/C=C/c3ccc(N(C)C)cc3)cc2C)ccc1-c1nc2c(C)c(F)ccc2[nH]1.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4634728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPJAJZBVYAPYOK-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4650854 |
| Active Moiety | CHEMBL4650854 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
575.8
MW (Da)
8.15
ALogP
3
HBA
1
HBD
45.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H4 receptor CHEMBL3759 | Ki | 5.85 | 5.85 | 1412.5 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 5.79 | 5.79 | 1621.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H4 receptor | Ki | = | 1412.54 | nM | 5.85 | Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombin... | 32420741 |
| Histamine H3 receptor | Ki | = | 1621.81 | nM | 5.79 | Displacement of [3H]-UR-PI294 from Galphai2/Gbeta1gamma2-coupled human recombina... | 32420741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32420741 | 10.1021/acs.jmedchem.0c00160 | Histamine H3 receptor | 1 |
| 32420741 | 10.1021/acs.jmedchem.0c00160 | Histamine H4 receptor | 1 |
Data from ChEMBL 36 via Core Engine