Compound Detail
CHEMBL2146802
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Basic Information
| ChEMBL ID | CHEMBL2146802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZAHEHXQIMZHAJ-HXUWFJFHSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
410.0
MW (Da)
4.91
ALogP
4
HBA
0
HBD
38.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.04
IC50 1 meas. best 7.8
Kd 1 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Kd | 10.4 | 10.4 | 0.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 9.04 | 9.04 | 0.9 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 6.36 | 6.36 | 436.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Kd | = | 0.03981 | nM | 10.4 | Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins ... | 22985961 |
| Histamine H1 receptor | Ki | = | 0.912 | nM | 9.04 | Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhi... | 22985961 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 15.85 | nM | 7.8 | Displacement of [3H]dofetilide from human ERG | 22985961 |
| Alpha-1B adrenergic receptor | Ki | = | 15.85 | nM | 7.8 | Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibrob... | 22985961 |
| Alpha-1A adrenergic receptor | Ki | = | 15.85 | nM | 7.8 | Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibrob... | 22985961 |
| Histamine H3 receptor | Ki | = | 436.52 | nM | 6.36 | Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhi... | 22985961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22985961 | 10.1016/j.bmc.2012.08.032 | Histamine H1 receptor | 2 |
| 22985961 | 10.1016/j.bmc.2012.08.032 | Histamine H3 receptor | 1 |
| 22985961 | 10.1016/j.bmc.2012.08.032 | Alpha-1B adrenergic receptor | 1 |
| 22985961 | 10.1016/j.bmc.2012.08.032 | No relevant target | 1 |
| 22985961 | 10.1016/j.bmc.2012.08.032 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22985961 | 10.1016/j.bmc.2012.08.032 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine