Compound Detail
CHEMBL27933
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C[C@H]1CC[C@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3[C@@H](C)CC[C@@H]3C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL27933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTAKZISVCJZVCY-MLCQCVOFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
434.6
MW (Da)
6.01
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| Histamine H3 receptor CHEMBL4124 | Ki | 8.38 | 8.38 | 4.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.9772 | nM | 9.01 | Binding affinity for human recombinant H3 receptor | 12657274 |
| Histamine H3 receptor | Ki | = | 4.169 | nM | 8.38 | Binding affinity towards rat cortical H3 receptor | 12657274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657274 | 10.1016/s0960-894x(03)00118-5 | Histamine H3 receptor | 2 |
Data from ChEMBL 36 via Core Engine