Compound Detail
CHEMBL130094
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CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL130094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSDFWMVEFNRURX-SDBHATRESA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
463.4
MW (Da)
0.81
ALogP
11
HBA
5
HBD
186.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 8.32 | 7.77 | 4.8 | 2 |
| P2X purinoceptor 3 CHEMBL2998 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
| P2X purinoceptor 1 CHEMBL2530 | EC50 | 6.08 | 6.08 | 840.0 | 1 |
| P2X purinoceptor 4 CHEMBL2818 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 4.8 | nM | 8.32 | Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor ... | 12213051 |
| P2Y purinoceptor 1 | EC50 | = | 60.0 | nM | 7.22 | Agonistic activity for P2Y purinoceptor 1 of turkey erythrocyte membranes | 10479295 |
| P2X purinoceptor 3 | EC50 | = | 350.0 | nM | 6.46 | The compound was evaluated for antagonist activity against recombinant rat P2X p... | 12213051 |
| P2X purinoceptor 1 | EC50 | = | 840.0 | nM | 6.08 | The compound was evaluated for antagonist activity against recombinant rat P2X p... | 12213051 |
| P2X purinoceptor 4 | EC50 | = | 20000.0 | nM | 4.7 | Antagonist activity against recombinant rat P2X purinoceptor 4 (P2X4) at 3 uM, e... | 12213051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 1 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 1 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 2 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 3 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 4 | 1 |
| 10479295 | 10.1021/jm990158y | P2Y purinoceptor 1 | 1 |
| 19580286 | 10.1021/jm900538v | 5'-nucleotidase | 1 |
Data from ChEMBL 36 via Core Engine