Compound Detail
CHEMBL72193
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Basic Information
| ChEMBL ID | CHEMBL72193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJTYCMQYDRXNNY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
603.5
MW (Da)
3.07
ALogP
6
HBA
4
HBD
127.8
PSA (Ų)
0.06
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.56
Ki 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H2 receptor CHEMBL2882 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Histamine H2 receptor CHEMBL2882 | Kd | 7.56 | 7.56 | 27.5 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Kd | 6.06 | 6.06 | 871.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Kd | 5.59 | 5.59 | 2570.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H2 receptor | Ki | = | 0.7079 | nM | 9.15 | Inhibition of [125I]APT binding to histamine H2 receptor in guinea pig cerebral ... | 1613748 |
| Histamine H2 receptor | Kd | = | 27.54 | nM | 7.56 | Histamine H2 receptor antagonistic activity at a concentration of 1 uM on the is... | 1613748 |
| Serotonin 2 (5-HT2) receptor | Kd | = | 870.96 | nM | 6.06 | 5-hydroxytryptamine 2 receptor antagonistic activity on the rat tail artery dete... | 1613748 |
| Adrenergic receptor alpha-1 | Kd | = | 2570.4 | nM | 5.59 | Alpha-1 adrenergic receptor antagonistic activity on the rat aorta determined by... | 1613748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1613748 | 10.1021/jm00090a013 | Histamine H2 receptor | 5 |
| 1613748 | 10.1021/jm00090a013 | Adrenergic receptor alpha-1 | 2 |
| 1613748 | 10.1021/jm00090a013 | Serotonin 2 (5-HT2) receptor | 2 |
| 1613748 | 10.1021/jm00090a013 | Histamine H1 receptor | 1 |
| 1613748 | 10.1021/jm00090a013 | Muscarinic acetylcholine receptor M3 | 1 |
| 1613748 | 10.1021/jm00090a013 | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine