Compound Detail
CHEMBL3085531
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CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3085531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDCFGYFBDZLTJB-LJYOZPSBSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
469.7
MW (Da)
1.06
ALogP
9
HBA
5
HBD
189.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.29
EC50 1 meas. best 7.28
Ki 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| P2Y purinoceptor 1 CHEMBL5720 | IC50 | 7.29 | 7.285 | 51.6 | 2 |
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 7.28 | 7.28 | 52.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | Ki | = | 31.0 | nM | 7.51 | Inhibition of ADP-induced activation of rat platelets using aggregometry | 12477353 |
| P2Y purinoceptor 1 | IC50 | = | 51.6 | nM | 7.29 | Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) ... | 10715151 |
| P2Y purinoceptor 1 | EC50 | = | 52.0 | nM | 7.28 | Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor ... | 12213051 |
| P2Y purinoceptor 1 | IC50 | = | 52.0 | nM | 7.28 | Antagonist activity against Turkey erythrocyte P2Y purinoceptor 1 (P2Y1) by the ... | 11754592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10715151 | 10.1021/jm990249v | P2Y purinoceptor 1 | 3 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 1 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 2 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 4 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 6 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 11 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 12 | 1 |
| 12477353 | 10.1021/jm020173u | Rattus norvegicus | 1 |
| 11754592 | 10.1021/jm010369e | P2Y purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine