Compound Detail
CHEMBL20713
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COc1ccc(CN(CCN(C)CCCCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)[O-])c2)c2ccccn2)cc1
Basic Information
| ChEMBL ID | CHEMBL20713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGQRXMOKSXAUDF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
783.0
MW (Da)
6.00
ALogP
9
HBA
1
HBD
117.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL3943 | Kd | 7.48 | 7.48 | 33.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Kd | = | 33.11 | nM | 7.48 | Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescen... | 12657255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657255 | 10.1016/s0960-894x(03)00113-6 | Histamine H1 receptor | 2 |
Data from ChEMBL 36 via Core Engine