Compound Detail
CHEMBL4169663
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COc1ccc(C2=C(c3ccccc3)C3(C=CC(=O)C=C3)N(C(C(=O)NC3CCCCC3)c3cc4c(cc3Br)OCO4)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4169663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFYLSSMTECJDIN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
681.6
MW (Da)
6.56
ALogP
6
HBA
1
HBD
94.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | EC50 | 7.84 | 7.84 | 14.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | EC50 | = | 14.4 | nM | 7.84 | Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F ... | 29704723 |
| Histamine H3 receptor | EC50 | = | 14.45 | nM | 7.84 | Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F ... | 29704723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29704723 | 10.1016/j.ejmech.2018.04.020 | Histamine H3 receptor | 4 |
| 29704723 | 10.1016/j.ejmech.2018.04.020 | 5-hydroxytryptamine receptor 2C | 2 |
| 29704723 | 10.1016/j.ejmech.2018.04.020 | Histamine H1 receptor | 2 |
| 29704723 | 10.1016/j.ejmech.2018.04.020 | Histamine H2 receptor | 2 |
| 29704723 | 10.1016/j.ejmech.2018.04.020 | Histamine H4 receptor | 2 |
| 29704723 | 10.1016/j.ejmech.2018.04.020 | Luciferin 4-monooxygenase | 1 |
| 29704723 | 10.1016/j.ejmech.2018.04.020 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine