Compound Detail
CHEMBL4640263
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Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4640263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCZZBQHAWHDVGN-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4650622 |
| Active Moiety | CHEMBL4650622 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
373.5
MW (Da)
4.35
ALogP
2
HBA
1
HBD
35.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 6.07 | 6.07 | 851.1 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 5.71 | 5.71 | 1949.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 851.14 | nM | 6.07 | Displacement of [3H]-UR-PI294 from Galphai2/Gbeta1gamma2-coupled human recombina... | 32420741 |
| Histamine H4 receptor | Ki | = | 1949.84 | nM | 5.71 | Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombin... | 32420741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32420741 | 10.1021/acs.jmedchem.0c00160 | Histamine H4 receptor | 1 |
| 32420741 | 10.1021/acs.jmedchem.0c00160 | Histamine H3 receptor | 1 |
| 32420741 | 10.1021/acs.jmedchem.0c00160 | Histamine H2 receptor | 1 |
| 32420741 | 10.1021/acs.jmedchem.0c00160 | Histamine H1 receptor | 1 |
| 32420741 | 10.1021/acs.jmedchem.0c00160 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine