Compound Detail
CHEMBL108166
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Basic Information
| ChEMBL ID | CHEMBL108166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNKXGOOONVKRHI-UHFFFAOYSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
445.7
MW (Da)
0.75
ALogP
9
HBA
5
HBD
189.2
PSA (Ų)
0.25
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.08
EC50 1 meas. best 6.08
Ki 1 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | Ki | 6.34 | 6.34 | 460.0 | 1 |
| P2Y purinoceptor 1 CHEMBL4315 | EC50 | 6.08 | 6.08 | 840.0 | 1 |
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 6.08 | 5.94 | 840.0 | 2 |
| P2Y purinoceptor 1 CHEMBL5720 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | Ki | = | 460.0 | nM | 6.34 | Inhibition of ADP-induced activation of rat platelets using aggregometry | 12477353 |
| P2Y purinoceptor 1 | EC50 | = | 840.0 | nM | 6.08 | The compound was evaluated for antagonist activity against phospholipase C coupl... | 12213051 |
| Unchecked | IC50 | = | 840.0 | nM | 6.08 | Antagonism of PLC stimulation elicited by 10(nM) 2-Me SADP in turkey RBC | 10691699 |
| P2Y purinoceptor 1 | IC50 | = | 840.0 | nM | 6.08 | Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes | 11543678 |
| P2Y purinoceptor 1 | IC50 | = | 840.0 | nM | 6.08 | Agonist activity at human P2Y1 | 27413802 |
| P2Y purinoceptor 1 | IC50 | = | 1600.0 | nM | 5.8 | Antagonist activity at P2Y1 receptor (unknown origin) | 34902735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10691699 | 10.1021/jm9905211 | Unchecked | 2 |
| 11543678 | 10.1021/jm010082h | P2Y purinoceptor 1 | 2 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 1 | 1 |
| 12477353 | 10.1021/jm020173u | Rattus norvegicus | 1 |
| 10691699 | 10.1021/jm9905211 | P2Y purinoceptor 1 | 1 |
| 34902735 | 10.1016/j.ejmech.2021.114035 | P2Y purinoceptor 1 | 1 |
| 27413802 | 10.1021/acs.jmedchem.5b01972 | P2Y purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine