Compound Detail
CHEMBL551457
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Cn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL551457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPLDJNZKOFVZGW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
2.60
ALogP
9
HBA
1
HBD
91.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 17.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | IC50 | = | 37.0 | nM | 7.43 | Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expr... | 19362477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19362477 | 10.1016/j.bmcl.2009.03.124 | Mus musculus | 3 |
| 19362477 | 10.1016/j.bmcl.2009.03.124 | Rattus norvegicus | 2 |
| 19362477 | 10.1016/j.bmcl.2009.03.124 | Caco-2 | 1 |
| 19362477 | 10.1016/j.bmcl.2009.03.124 | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine