Compound Detail
CHEMBL230552
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Nc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL230552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAZMHPMNAVEBRE-SDBHATRESA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
471.8
MW (Da)
1.99
ALogP
11
HBA
3
HBD
154.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.66
EC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cAMP-dependent protein kinase (PKA) CHEMBL2094138 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cAMP-dependent protein kinase (PKA) | EC50 | = | 20000.0 | nM | 4.7 | Activation of cAMP dependent protein kinase (PKA) | - |
| Phosphodiesterase 4 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of cAMP phosphodiesterase preparation from bovine heart at a substrat... | 6245211 |
| Unchecked | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of bovine heart PDE assessed as inhibition 8-[3H]-cAMP substrate hydr... | 176360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 176360 | 10.1021/jm00225a017 | Unchecked | 4 |
| 6245211 | 10.1021/jm00177a007 | Phosphodiesterase 4 | 3 |
| - | 10.1016/S0960-894X(97)00136-4 | cAMP-dependent protein kinase (PKA) | 1 |
| 6245211 | 10.1021/jm00177a007 | Unchecked | 1 |
| 17665892 | 10.1021/jm0702581 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine