Compound Detail
CHEMBL4857492
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Basic Information
| ChEMBL ID | CHEMBL4857492 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHEJLDMRDBHXIJ-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
389.3
MW (Da)
3.73
ALogP
4
HBA
1
HBD
89.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.0
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 5.96 | 5.96 | 1090.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2B adrenergic receptor | Ki | = | 1000.0 | nM | 6.0 | Inhibition of alpha2b adrenergic receptor (unknown origin) | 33831560 |
| P2Y purinoceptor 6 | IC50 | = | 1090.0 | nM | 5.96 | Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells asses... | 33831560 |
| D(1A) dopamine receptor | Ki | = | 1100.0 | nM | 5.96 | Inhibition of dopamine D1 receptor (unknown origin) | 33831560 |
| Alpha-2A adrenergic receptor | Ki | = | 1800.0 | nM | 5.75 | Inhibition of alpha2a adrenergic receptor (unknown origin) | 33831560 |
| D(1B) dopamine receptor | Ki | = | 2100.0 | nM | 5.68 | Inhibition of dopamine D5 receptor (unknown origin) | 33831560 |
| Alpha-2C adrenergic receptor | Ki | = | 2600.0 | nM | 5.58 | Inhibition of alpha2c adrenergic receptor (unknown origin) | 33831560 |
| Mu-type opioid receptor | Ki | = | 4200.0 | nM | 5.38 | Inhibition of mu opioid receptor (unknown origin) | 33831560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Alpha-2B adrenergic receptor | 1 |
| 33831560 | 10.1016/j.bmcl.2021.128008 | D(1A) dopamine receptor | 1 |
| 33831560 | 10.1016/j.bmcl.2021.128008 | Mu-type opioid receptor | 1 |
| 33831560 | 10.1016/j.bmcl.2021.128008 | Alpha-2C adrenergic receptor | 1 |
| 36089113 | 10.1016/j.bmcl.2022.128981 | P2Y purinoceptor 1 | 1 |
| 36089113 | 10.1016/j.bmcl.2022.128981 | P2Y purinoceptor 2 | 1 |
| 36089113 | 10.1016/j.bmcl.2022.128981 | P2Y purinoceptor 4 | 1 |
| 36089113 | 10.1016/j.bmcl.2022.128981 | P2Y purinoceptor 6 | 1 |
| 36089113 | 10.1016/j.bmcl.2022.128981 | Unchecked | 1 |
| 36089113 | 10.1016/j.bmcl.2022.128981 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine