| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.001962 | 2 |
|
345.208 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H12N5O7P/c11-7-4-8(13-2-12-7)15(10(17)14-4)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,14,17)(H,18,19)(H2,11,12,13)/t3-,5-,6-,9-/m1/s1 |
| InChI Key | WCMOKPQGYXJAFO-UUOKFMHZSA-N |
| SMILES | Nc1ncnc2c1nc(O)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O |
| Molecular Formula | C10H12N5O7P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.112 | Computed by RDKit |
| Heavy Atom Count | 23 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 1 | Computed by RDKit |
| Topological Polar Surface Area | 175.070 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Unchecked | Ka' | = | 2.8 | Activate a partially purified type II cAMP-dependent protein kinase from bovine brain | CHEMBL1121590 | |
| Phosphodiesterase 4 | Hydrolysis | < | 0.05 | Susceptibility to be hydrolysed by a partially purified cAMP phosphodiesterase from rabbit kidney | CHEMBL1121590 | |
| Phosphodiesterase 4 | IC50 | = | 150000.0 | nM | Inhibition of cAMP phosphodiesterase preparation from rabbit lung at a substrate concentration of 0.14 uM | CHEMBL1121590 |
| Phosphodiesterase 4 | IC50 | = | 500000.0 | nM | Inhibition of cAMP phosphodiesterase preparation from bovine heart at a substrate concentration of 0.14 uM | CHEMBL1121590 |