Compound Detail
CHEMBL493014
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Basic Information
| ChEMBL ID | CHEMBL493014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZWRVJZTROHTQZ-UHFFFAOYSA-N |
5
Targets
6
Activities
4
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
238.3
MW (Da)
3.40
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.75
Ki 2 meas. best 8.35
EC50 1 meas. best 8.1
Kd 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| Histamine H3 receptor CHEMBL264 | EC50 | 8.1 | 8.1 | 7.9 | 1 |
| Histamine H3 receptor CHEMBL5076 | Kd | 7.1 | 7.1 | 79.4 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.75 | 5.75 | 1785.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.73 | 5.73 | 1860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 4.467 | nM | 8.35 | Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor exp... | 18433114 |
| Histamine H4 receptor | Ki | = | 5.623 | nM | 8.25 | Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO ... | 18433114 |
| Histamine H3 receptor | EC50 | = | 7.943 | nM | 8.1 | Agonist activity at human histamine H3 receptor assessed as effect on [35S]GTPga... | 18433114 |
| Histamine H3 receptor | Kd | = | 79.43 | nM | 7.1 | Antagonist activity at guinea pig histamine H3 receptor assessed as inhibition o... | 18433114 |
| Cytochrome P450 2D6 | IC50 | = | 1785.0 | nM | 5.75 | Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-de... | 18433114 |
| ADMET | IC50 | = | 1860.0 | nM | 5.73 | Inhibition of CYP3A6 in human liver microsomes assessed as midazolam 1'-hydroxyl... | 18433114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18433114 | 10.1021/jm7014149 | Histamine H3 receptor | 4 |
| 18433114 | 10.1021/jm7014149 | Histamine H1 receptor | 1 |
| 18433114 | 10.1021/jm7014149 | Histamine H2 receptor | 1 |
| 18433114 | 10.1021/jm7014149 | Histamine H4 receptor | 1 |
| 18433114 | 10.1021/jm7014149 | Cytochrome P450 2D6 | 1 |
| 18433114 | 10.1021/jm7014149 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine