Compound Detail
CHEMBL4517581
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Cl.Cl.Cl.N#C/N=C(\N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4517581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDKVCRQANZIJEJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4598140 |
| Active Moiety | CHEMBL4598140 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
504.7
MW (Da)
4.71
ALogP
5
HBA
1
HBD
81.1
PSA (Ų)
0.15
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL5076 | Kd | 7.3 | 7.3 | 50.1 | 1 |
| Histamine H1 receptor CHEMBL3943 | Kd | 6.97 | 6.97 | 107.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 50.12 | nM | 7.3 | Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as e... | 30881612 |
| Histamine H1 receptor | Kd | = | 107.15 | nM | 6.97 | Antagonist activity at histamine H1 receptor in guinea pig ileum preincubated fo... | 30881612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30881612 | 10.1039/C8MD00527C | Histamine H1 receptor | 1 |
| 30881612 | 10.1039/C8MD00527C | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine