Compound Detail
CHEMBL196480
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C[C@@H]1CCCN1CCc1cc2cc(CNc3ncc([N+](=O)[O-])cc3[N+](=O)[O-])ccc2o1
Basic Information
| ChEMBL ID | CHEMBL196480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUJDKFIEXNZSEL-CQSZACIVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
425.4
MW (Da)
4.28
ALogP
8
HBA
1
HBD
127.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Histamine H3 receptor CHEMBL4124 | Ki | 8.54 | 8.54 | 2.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.71 | nM | 9.15 | In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-meth... | 16190774 |
| Histamine H3 receptor | Ki | = | 2.88 | nM | 8.54 | In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methyl... | 16190774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16190774 | 10.1021/jm0504398 | Histamine H3 receptor | 2 |
Data from ChEMBL 36 via Core Engine