Compound Detail
CHEMBL4173079
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Basic Information
| ChEMBL ID | CHEMBL4173079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAKVEWGOEMZVEF-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
289.5
MW (Da)
4.63
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.08
IC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.08 | 7.8633 | 8.4 | 3 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 8.4 | nM | 8.08 | Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor ex... | 29723785 |
| Histamine H3 receptor | Ki | = | 8.4 | nM | 8.08 | Antagonist activity at human H3 receptor | 37012671 |
| Amine oxidase [flavin-containing] B | IC50 | = | 19.0 | nM | 7.72 | Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells usi... | 30404719 |
| Histamine H3 receptor | Ki | = | 37.0 | nM | 7.43 | Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in... | 30404719 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30404719 | 10.1016/j.bmcl.2018.10.048 | Amine oxidase [flavin-containing] B | 2 |
| 29723785 | 10.1016/j.ejmech.2018.04.043 | Histamine H3 receptor | 1 |
| 30404719 | 10.1016/j.bmcl.2018.10.048 | Amine oxidase [flavin-containing] A | 1 |
| 30404719 | 10.1016/j.bmcl.2018.10.048 | Histamine H3 receptor | 1 |
| 32249114 | 10.1016/j.bmcl.2020.127147 | Cytochrome P450 3A4 | 1 |
| 37012671 | 10.1021/acs.jmedchem.2c01975 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine