Compound Detail
CHEMBL4634631
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Cc1cc(OCCC[n+]2c(C)cc(/C=C/c3cc4c5c(c3)CCCN5CCC4)cc2C)ccc1-c1nc2c(C)c(F)ccc2[nH]1.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4634631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLGCTSWLKCEWHS-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4651103 |
| Active Moiety | CHEMBL4651103 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
601.8
MW (Da)
8.23
ALogP
3
HBA
1
HBD
45.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 4.69 | 4.69 | 20417.4 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 4.55 | 4.55 | 28183.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 20417.38 | nM | 4.69 | Displacement of [3H]-UR-PI294 from Galphai2/Gbeta1gamma2-coupled human recombina... | 32420741 |
| Histamine H4 receptor | Ki | = | 28183.83 | nM | 4.55 | 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 H3 receptor | 1 |
| 32420741 | 10.1021/acs.jmedchem.0c00160 | Histamine H4 receptor | 1 |
Data from ChEMBL 36 via Core Engine