Compound Detail
CHEMBL4875858
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Basic Information
| ChEMBL ID | CHEMBL4875858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPOOLSURVZPHRO-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
371.1
MW (Da)
3.23
ALogP
3
HBA
0
HBD
52.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Ki 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1B) dopamine receptor CHEMBL1850 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 5.4 | 5.4 | 4000.0 | 2 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.32 | 5.32 | 4800.0 | 1 |
| P2Y purinoceptor 6 CHEMBL5291578 | IC50 | 4.54 | 4.54 | 28700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1B) dopamine receptor | Ki | = | 1600.0 | nM | 5.8 | Inhibition of dopamine D5 receptor (unknown origin) | 33831560 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2100.0 | nM | 5.68 | Inhibition of sigma 1 receptor (unknown origin) | 33831560 |
| P2Y purinoceptor 6 | IC50 | = | 4000.0 | nM | 5.4 | Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells asses... | 33831560 |
| P2Y purinoceptor 6 | IC50 | = | 4000.0 | nM | 5.4 | Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as i... | 36089113 |
| Alpha-2A adrenergic receptor | Ki | = | 4800.0 | nM | 5.32 | Inhibition of alpha2a adrenergic receptor (unknown origin) | 33831560 |
| P2Y purinoceptor 6 | IC50 | = | 28700.0 | nM | 4.54 | Antagonist activity at mouse P2Y6R expressed in human 1321N1 cells assessed as i... | 36089113 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36089113 | 10.1016/j.bmcl.2022.128981 | P2Y purinoceptor 6 | 2 |
| 33831560 | 10.1016/j.bmcl.2021.128008 | P2Y purinoceptor 6 | 1 |
| 33831560 | 10.1016/j.bmcl.2021.128008 | Alpha-2A adrenergic receptor | 1 |
| 33831560 | 10.1016/j.bmcl.2021.128008 | D(1B) dopamine receptor | 1 |
| 33831560 | 10.1016/j.bmcl.2021.128008 | GABA-A receptor; anion channel | 1 |
| 33831560 | 10.1016/j.bmcl.2021.128008 | Sigma non-opioid intracellular receptor 1 | 1 |
| 36089113 | 10.1016/j.bmcl.2022.128981 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine