Compound Detail
CHEMBL502704
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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL502704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUMAXPIIUJYLNX-OLFWIATPSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.8
MW (Da)
5.45
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.51
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.94 | 8.94 | 1.1 | 2 |
| Histamine H3 receptor CHEMBL4124 | Ki | 8.64 | 8.64 | 2.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 1.148 | nM | 8.94 | Displacement of [3H]NAMH from human full length histamine H3 receptor expressed ... | 18683917 |
| Histamine H3 receptor | Ki | = | 1.15 | nM | 8.94 | Displacement of [3H]NAMH from human full length histamine H3 receptor expressed ... | 18683917 |
| Histamine H3 receptor | Ki | = | 2.291 | nM | 8.64 | Displacement of [3H]NAMH from histamine H3 receptor in rat cortex | 18683917 |
| Histamine H3 receptor | Ki | = | 2.29 | nM | 8.64 | 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