Compound Detail
CHEMBL2151156
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CC1(C)CCCN(CCCOc2ccc(C3CCN(C(=O)c4ccc(CCC(=O)O)c5ccccc45)CC3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL2151156 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZFUMFWJEGINFP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.8
MW (Da)
6.77
ALogP
4
HBA
1
HBD
70.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.3 | 7.3 | 50.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Ki | = | 12.59 | nM | 7.9 | Binding affinity to human histamine H1 receptor | 21062081 |
| Histamine H3 receptor | Ki | = | 50.12 | nM | 7.3 | Binding affinity to human histamine H3 receptor | 21062081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21062081 | 10.1021/jm100064d | Cavia porcellus | 2 |
| 21062081 | 10.1021/jm100064d | Histamine H3 receptor | 1 |
| 21062081 | 10.1021/jm100064d | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine