Compound Detail
CHEMBL1243335
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Basic Information
| ChEMBL ID | CHEMBL1243335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNQMLUWBMWGIRY-UHFFFAOYSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
337.5
MW (Da)
5.03
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.66
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.57
Ki 2 meas. best 7.8
EC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | EC50 | 7.82 | 7.82 | 15.0 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 6.08 | 6.08 | 840.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | EC50 | = | 15.0 | nM | 7.82 | Agonist activity at human histamine H3 receptor expressed in CHO cells assessed ... | 20690643 |
| Histamine H3 receptor | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor e... | 20690643 |
| Cytochrome P450 3A4 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of CYP3A4 | 20690643 |
| Cytochrome P450 2D6 | IC50 | = | 820.0 | nM | 6.09 | Inhibition of CYP2D6 | 20690643 |
| Histamine H4 receptor | Ki | = | 840.0 | nM | 6.08 | Binding affinity to human histamine H4 receptor | 20690643 |
| Cytochrome P450 1A2 | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of CYP1A2 | 20690643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20690643 | 10.1021/jm100643t | Histamine H3 receptor | 3 |
| 20690643 | 10.1021/jm100643t | Unchecked | 2 |
| 20690643 | 10.1021/jm100643t | Histamine H1 receptor | 1 |
| 20690643 | 10.1021/jm100643t | Histamine H2 receptor | 1 |
| 20690643 | 10.1021/jm100643t | Histamine H4 receptor | 1 |
| 20690643 | 10.1021/jm100643t | Cytochrome P450 1A2 | 1 |
| 20690643 | 10.1021/jm100643t | Cytochrome P450 2C19 | 1 |
| 20690643 | 10.1021/jm100643t | Cytochrome P450 2D6 | 1 |
| 20690643 | 10.1021/jm100643t | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine