Compound Detail
CHEMBL1774500
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Cn1c(N2CCN(CC/C=C3/c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL1774500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIKHLOHBEKSSNM-NYAPKIOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
2.25
ALogP
8
HBA
1
HBD
97.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 76.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | IC50 | = | 84.0 | nM | 7.08 | Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO... | 21470866 |
| Adrenergic receptor alpha-1 | IC50 | = | 4800.0 | nM | 5.32 | Displacement of [3H]prazosin from human adrenergic alpha1 expressed in CHO-K1 ce... | 21470866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21470866 | 10.1016/j.bmc.2011.03.003 | Mus musculus | 4 |
| 21470866 | 10.1016/j.bmc.2011.03.003 | Adrenergic receptor alpha-1 | 1 |
| 21470866 | 10.1016/j.bmc.2011.03.003 | Rattus norvegicus | 1 |
| 21470866 | 10.1016/j.bmc.2011.03.003 | Caco-2 | 1 |
| 21470866 | 10.1016/j.bmc.2011.03.003 | Histamine H1 receptor | 1 |
| 21470866 | 10.1016/j.bmc.2011.03.003 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine