Compound Detail
CHEMBL1199042
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CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1199042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCQWKKZWHQFOAH-IOSLPCCCSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
521.2
MW (Da)
-1.17
ALogP
14
HBA
7
HBD
265.1
PSA (Ų)
0.19
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.58
EC50 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | IC50 | 6.58 | 6.58 | 263.0 | 1 |
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 5.89 | 5.89 | 1288.2 | 1 |
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X2/P2X3 heterotrimeric receptor | IC50 | = | 263.03 | nM | 6.58 | Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction... | 35930402 |
| P2X purinoceptor 3 | IC50 | = | 1288.25 | nM | 5.89 | Agonist activity at human P2X3R expressing CHO cells assessed as reduction in in... | 35930402 |
| P2Y purinoceptor 1 | EC50 | = | 19000.0 | nM | 4.72 | Activation of Purinoceptor P2Y1-mediated phospholipase C in turkey erythrocyte m... | 11985476 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31715099 | 10.1021/acs.jmedchem.9b01062 | Cyclic GMP-AMP synthase | 4 |
| 8254622 | 10.1021/jm00076a023 | Cavia porcellus | 3 |
| 8254622 | 10.1021/jm00076a023 | Oryctolagus cuniculus | 3 |
| 31715099 | 10.1021/acs.jmedchem.9b01062 | Unchecked | 2 |
| 35930402 | 10.1021/acs.jmedchem.2c00812 | P2X purinoceptor 7 | 2 |
| 8254622 | 10.1021/jm00076a023 | Unchecked | 1 |
| 11985476 | 10.1021/jm010538v | P2Y purinoceptor 1 | 1 |
| 24972256 | 10.1021/jm401933c | Ectonucleoside triphosphate diphosphohydrolase 2 | 1 |
| 24972256 | 10.1021/jm401933c | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 24972256 | 10.1021/jm401933c | Ectonucleoside triphosphate diphosphohydrolase 4 | 1 |
| 24972256 | 10.1021/jm401933c | Ectonucleoside triphosphate diphosphohydrolase 3 | 1 |
| 35930402 | 10.1021/acs.jmedchem.2c00812 | P2X purinoceptor 1 | 1 |
| 35930402 | 10.1021/acs.jmedchem.2c00812 | P2X purinoceptor 2 | 1 |
| 35930402 | 10.1021/acs.jmedchem.2c00812 | P2X purinoceptor 3 | 1 |
| 35930402 | 10.1021/acs.jmedchem.2c00812 | P2X2/P2X3 heterotrimeric receptor | 1 |
| 35930402 | 10.1021/acs.jmedchem.2c00812 | P2X purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine