Compound Detail
CHEMBL403456
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CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
Basic Information
| ChEMBL ID | CHEMBL403456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWSMOXWWSLFSCL-RRKCRQDMSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
459.7
MW (Da)
0.40
ALogP
10
HBA
5
HBD
198.4
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL5720 | IC50 | 6.69 | 6.69 | 206.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.48 | 6.48 | 331.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | IC50 | = | 206.0 | nM | 6.69 | Antagonist activity against Turkey erythrocyte P2Y purinoceptor 1 (P2Y1) by the ... | 11754592 |
| P2Y purinoceptor 1 | IC50 | = | 206.0 | nM | 6.69 | Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) ... | 10715151 |
| P2Y purinoceptor 1 | IC50 | = | 206.0 | nM | 6.69 | In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes. | 10229631 |
| Unchecked | IC50 | = | 331.0 | nM | 6.48 | Antagonism of PLC stimulation elicited by 10(nM) 2-Me SADP in turkey RBC | 10691699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10715151 | 10.1021/jm990249v | P2Y purinoceptor 1 | 3 |
| 10229631 | 10.1021/jm980657j | P2Y purinoceptor 1 | 3 |
| 10691699 | 10.1021/jm9905211 | Unchecked | 2 |
| 11754592 | 10.1021/jm010369e | P2Y purinoceptor 1 | 1 |
| 10691699 | 10.1021/jm9905211 | P2Y purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine