Compound Detail
CHEMBL63125
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CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL63125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVAKGPNWRYKDTE-OAQYLSRUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.7
MW (Da)
4.28
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL4124 | Ki | 8.91 | 8.91 | 1.2 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 5.17 | 5.17 | 6760.8 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 4.97 | 4.97 | 10715.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 1.23 | nM | 8.91 | Binding affinity towards Histamine H3 receptor of rat cortical membranes. | 12113836 |
| Histamine H1 receptor | Ki | = | 6760.83 | nM | 5.17 | Binding affinity towards Histamine H1 receptor of human membranes. | 12113836 |
| Histamine H2 receptor | Ki | = | 10715.19 | nM | 4.97 | Binding affinity towards Histamine H2 receptor from human membranes | 12113836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12113836 | 10.1016/s0960-894x(02)00310-4 | Histamine H3 receptor | 1 |
| 12113836 | 10.1016/s0960-894x(02)00310-4 | Histamine H1 receptor | 1 |
| 12113836 | 10.1016/s0960-894x(02)00310-4 | Histamine H2 receptor | 1 |
Data from ChEMBL 36 via Core Engine