Compound Detail
CHEMBL4166098
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COc1cc(NC2(c3cccc(Cl)c3)C(=O)N(C(C)(C)C)C(=O)/C2=C/c2ccccc2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4166098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZTIBENBOYDOHT-HAHDFKILSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
535.0
MW (Da)
5.92
ALogP
6
HBA
1
HBD
77.1
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 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | EC50 | 8.57 | 8.57 | 2.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | EC50 | = | 2.7 | nM | 8.57 | Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F ... | 29704723 |
| Histamine H3 receptor | EC50 | = | 2.692 | nM | 8.57 | 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 | Mus musculus | 2 |
| 29704723 | 10.1016/j.ejmech.2018.04.020 | Luciferin 4-monooxygenase | 1 |
| 29704723 | 10.1016/j.ejmech.2018.04.020 | HEK-293T | 1 |
| 29704723 | 10.1016/j.ejmech.2018.04.020 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine