Compound Detail
CHEMBL454664
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C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
Basic Information
| ChEMBL ID | CHEMBL454664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPUJJAUTVKQOIW-HLOIHJJFSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
443.7
MW (Da)
6.26
ALogP
3
HBA
0
HBD
30.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.78 | 8.78 | 1.7 | 2 |
| Histamine H3 receptor CHEMBL4124 | Ki | 7.62 | 7.62 | 24.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 1.66 | nM | 8.78 | Displacement of [3H]NAMH from human full length histamine H3 receptor expressed ... | 18683917 |
| Histamine H3 receptor | Ki | = | 1.66 | nM | 8.78 | Displacement of [3H]NAMH from human full length histamine H3 receptor expressed ... | 18683917 |
| Histamine H3 receptor | Ki | = | 23.99 | nM | 7.62 | Displacement of [3H]NAMH from histamine H3 receptor in rat cortex | 18683917 |
| Histamine H3 receptor | Ki | = | 24.0 | nM | 7.62 | Displacement of [3H]NAMH from histamine H3 receptor in rat cortex | 18683917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18683917 | 10.1021/jm8003625 | Histamine H3 receptor | 4 |
Data from ChEMBL 36 via Core Engine