Compound Detail
CHEMBL45728
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N#CN/C(=N\CCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)NCCCOc1cccc(CN2CCCCC2)c1
Basic Information
| ChEMBL ID | CHEMBL45728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKMIUFVZCIRLFK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
605.7
MW (Da)
5.35
ALogP
10
HBA
3
HBD
166.8
PSA (Ų)
0.03
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H2 receptor CHEMBL2882 | Kd | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H2 receptor | Kd | = | 10.96 | nM | 7.96 | Histamine H2 receptor antagonistic activity on the isolated spontaneously beatin... | 12729649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12729649 | 10.1016/s0960-894x(03)00235-x | Histamine H2 receptor | 1 |
| 32832018 | 10.1021/acsmedchemlett.0c00033 | Histamine H2 receptor | 1 |
Data from ChEMBL 36 via Core Engine