Compound Detail
CHEMBL160729
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C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL160729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSAVQTWNFLPIDN-HXUWFJFHSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
3.87
ALogP
8
HBA
1
HBD
113.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL4124 | Ki | 8.62 | 8.255 | 2.4 | 2 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.37 | 7.225 | 43.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 2.4 | nM | 8.62 | Binding affinity for rat histamine H3 receptor on rat cortical cells | 14741266 |
| Histamine H3 receptor | Ki | = | 13.0 | nM | 7.89 | Binding affinity for rat histamine H3 receptor on rat cortical cells | 14741266 |
| Histamine H3 receptor | Ki | = | 43.0 | nM | 7.37 | Binding affinity for human histamine H3 receptor on human colon cells | 14741266 |
| Histamine H3 receptor | Ki | = | 83.0 | nM | 7.08 | Binding affinity for human histamine H3 receptor on human colon cells | 14741266 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14741266 | 10.1016/j.bmcl.2003.11.038 | Histamine H3 receptor | 4 |
Data from ChEMBL 36 via Core Engine