Compound Detail
CHEMBL574817
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL574817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHTCPDAXWFLDIH-KQYNXXCUSA-N |
1
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
427.2
MW (Da)
-1.75
ALogP
11
HBA
6
HBD
232.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.38
EC50 2 meas. best 5.89
Kd 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 5.89 | 5.76 | 1280.0 | 2 |
| P2Y purinoceptor 1 CHEMBL5720 | IC50 | 5.38 | 5.105 | 4190.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 1280.0 | nM | 5.89 | Agonist activity at P2Y1 receptor measured as capacity to stimulate 50% phosphol... | 9457242 |
| P2Y purinoceptor 1 | EC50 | = | 2340.0 | nM | 5.63 | Concentration at which 50% of the maximal effect (stimulation of PLC at P2Y1 rec... | 10229631 |
| P2Y purinoceptor 1 | IC50 | = | 4190.0 | nM | 5.38 | Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phos... | 9457242 |
| P2Y purinoceptor 1 | IC50 | = | 14900.0 | nM | 4.83 | In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes. | 10229631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9457242 | 10.1021/jm970433l | P2Y purinoceptor 1 | 4 |
| 10229631 | 10.1021/jm980657j | P2Y purinoceptor 1 | 4 |
| 7310833 | 10.1021/jm00144a035 | Choline O-acetyltransferase | 1 |
| 19678707 | 10.1021/jm900728u | Unchecked | 1 |
| 24450337 | 10.1021/jm401752p | L-aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase | 1 |
Data from ChEMBL 36 via Core Engine