Compound Detail
CHEMBL286017
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CCCc1c(OCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)ccc2c(O)c([N+](=O)[O-])c(=O)oc12
Basic Information
| ChEMBL ID | CHEMBL286017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZDYMGLQYJHAGD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
532.0
MW (Da)
3.57
ALogP
9
HBA
2
HBD
129.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.58
Kd 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL3943 | Kd | 8.4 | 8.4 | 4.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.58 | 5.19 | 2600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Kd | = | 3.981 | nM | 8.4 | H1-antihistamine activity on guinea pig ileum | 6208360 |
| Rattus norvegicus | IC50 | = | 2600.0 | nM | 5.58 | Ability to inhibit the release of histamine in the rat peritoneal fluids by 50% | 6208360 |
| Rattus norvegicus | IC50 | = | 16000.0 | nM | 4.8 | 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