Compound Detail
CHEMBL337062
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Nc1ccc(CCSc2nc(N)c3ncn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL337062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAEUEMYQURUPGA-LSCFUAHRSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
658.4
MW (Da)
0.29
ALogP
16
HBA
8
HBD
305.1
PSA (Ų)
0.06
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 8.82 | 8.82 | 1.5 | 1 |
| P2X purinoceptor 3 CHEMBL2998 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| P2X purinoceptor 1 CHEMBL2530 | EC50 | 7.01 | 7.01 | 98.0 | 1 |
| P2X purinoceptor 2 CHEMBL2135 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| P2X purinoceptor 4 CHEMBL2818 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 1.5 | nM | 8.82 | Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor ... | 12213051 |
| P2X purinoceptor 3 | EC50 | = | 17.0 | nM | 7.77 | The compound was evaluated for antagonist activity against recombinant rat P2X p... | 12213051 |
| P2X purinoceptor 1 | EC50 | = | 98.0 | nM | 7.01 | The compound was evaluated for antagonist activity against recombinant rat P2X p... | 12213051 |
| P2X purinoceptor 2 | EC50 | = | 10000.0 | nM | 5.0 | The compound was evaluated for antagonist activity against recombinant rat recep... | 12213051 |
| P2X purinoceptor 4 | EC50 | = | 15000.0 | nM | 4.82 | 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 |
| 8254622 | 10.1021/jm00076a023 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine