Compound Detail
CHEMBL32097
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O=c1oc2cc(OCC(O)CN3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c(O)c1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL32097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDQUKXHNHWGTLC-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
489.9
MW (Da)
2.62
ALogP
9
HBA
2
HBD
129.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Kd 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL3943 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Kd | = | 5.012 | nM | 8.3 | H1-antihistamine activity on guinea pig ileum | 6208360 |
| Rattus norvegicus | IC50 | = | 2000.0 | nM | 5.7 | Ability to inhibit the release of extravasated dye in the rat peritoneal fluids ... | 6208360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6208360 | 10.1021/jm00377a013 | Rattus norvegicus | 2 |
| 6208360 | 10.1021/jm00377a013 | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine