Compound Detail
CHEMBL335206
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL335206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCIKUKNAJRJFOW-KQYNXXCUSA-N |
11
Targets
14
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
443.3
MW (Da)
-0.81
ALogP
12
HBA
6
HBD
212.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 9 meas. best 7.09
IC50 4 meas. best 4.82
Kd 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2188 | EC50 | 7.09 | 7.09 | 82.0 | 1 |
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 7.02 | 7.02 | 96.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.82 | 6.82 | 150.0 | 1 |
| P2Y purinoceptor 1 CHEMBL4315 | EC50 | 5.9 | 5.9 | 1270.0 | 1 |
| P2X purinoceptor 1 CHEMBL2094 | EC50 | 5.6 | 5.6 | 2500.0 | 1 |
| P2X purinoceptor 3 CHEMBL2998 | EC50 | 5.06 | 5.06 | 8800.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.82 | 4.5367 | 15000.0 | 3 |
| PC-12 CHEMBL612556 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| P2X purinoceptor 4 CHEMBL2104 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
| P2Y purinoceptor 11 CHEMBL4867 | EC50 | 4.52 | 4.505 | 30000.0 | 2 |
| P2X purinoceptor 2 CHEMBL2135 | EC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26447940 | 10.1021/acs.jmedchem.5b00575 | No relevant target | 3 |
| 19678707 | 10.1021/jm900728u | No relevant target | 2 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 1 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 11 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 12 | 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 |
| 19678707 | 10.1021/jm900728u | Unchecked | 1 |
| 26447940 | 10.1021/acs.jmedchem.5b00575 | Unchecked | 1 |
| 26447940 | 10.1021/acs.jmedchem.5b00575 | P2Y purinoceptor 11 | 1 |
| 26447940 | 10.1021/acs.jmedchem.5b00575 | P2Y purinoceptor 1 | 1 |
| 26447940 | 10.1021/acs.jmedchem.5b00575 | PC-12 | 1 |
Data from ChEMBL 36 via Core Engine