Compound Detail
CHEMBL3144171
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CSc1nc(N)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1
Basic Information
| ChEMBL ID | CHEMBL3144171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODAXSQTYAJHMKC-RRKCRQDMSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
457.3
MW (Da)
0.01
ALogP
11
HBA
5
HBD
212.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.26
IC50 2 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 6.26 | 6.26 | 550.0 | 2 |
| P2Y purinoceptor 1 CHEMBL5720 | IC50 | 5.72 | 5.7 | 1890.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 550.0 | nM | 6.26 | Agonist activity at P2Y1 receptor measured as capacity to stimulate 50% phosphol... | 9457242 |
| P2Y purinoceptor 1 | EC50 | = | 550.0 | nM | 6.26 | Concentration at which 50% of the maximal effect (stimulation of PLC at P2Y1 rec... | 10229631 |
| P2Y purinoceptor 1 | IC50 | = | 1890.0 | nM | 5.72 | In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes. | 10229631 |
| P2Y purinoceptor 1 | IC50 | = | 2110.0 | nM | 5.68 | Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phos... | 9457242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9457242 | 10.1021/jm970433l | P2Y purinoceptor 1 | 4 |
| 10229631 | 10.1021/jm980657j | P2Y purinoceptor 1 | 4 |
Data from ChEMBL 36 via Core Engine