Compound Detail
CHEMBL4585110
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Cl.Cl.N=C(N)N(CCCCC1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL4585110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYPYIYXCRHITKE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4596105 |
| Active Moiety | CHEMBL4596105 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
7.31
ALogP
3
HBA
2
HBD
65.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL5076 | Kd | 8.35 | 8.35 | 4.5 | 1 |
| Histamine H1 receptor CHEMBL3943 | Kd | 6.9 | 6.9 | 125.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 4.467 | nM | 8.35 | Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as e... | 30881612 |
| Histamine H1 receptor | Kd | = | 125.89 | nM | 6.9 | 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