Compound Detail
CHEMBL4845850
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O=C1c2ccccc2C(=O)N1CC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
Basic Information
| ChEMBL ID | CHEMBL4845850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVNIAPHCOMMUCZ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
428.3
MW (Da)
3.28
ALogP
5
HBA
0
HBD
89.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.19
IC50 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.19 | 6.19 | 650.0 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.33 | 5.33 | 4700.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 5.33 | 5.33 | 4650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | Ki | = | 650.0 | nM | 6.19 | Inhibition of alpha2a adrenergic receptor (unknown origin) | 33831560 |
| D(1B) dopamine receptor | Ki | = | 1400.0 | nM | 5.85 | Inhibition of dopamine D5 receptor (unknown origin) | 33831560 |
| P2Y purinoceptor 6 | IC50 | = | 4650.0 | nM | 5.33 | Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells asses... | 33831560 |
| Alpha-2B adrenergic receptor | Ki | = | 4700.0 | nM | 5.33 | Inhibition of alpha2b adrenergic 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 |
Data from ChEMBL 36 via Core Engine