Compound Detail
CHEMBL2179100
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COc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL2179100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHYNVXDLIQWYAD-FOIQADDNSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
2.72
ALogP
7
HBA
1
HBD
85.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A CHEMBL3535 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619 | IC50 | 6.33 | 6.33 | 466.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | IC50 | = | 3.4 | nM | 8.47 | Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as s... | 22780914 |
| Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C | IC50 | = | 466.0 | nM | 6.33 | Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as s... | 22780914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22780914 | 10.1021/jm3007799 | Liver microsomes | 1 |
| 22780914 | 10.1021/jm3007799 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C | 1 |
| 22780914 | 10.1021/jm3007799 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | 1 |
Data from ChEMBL 36 via Core Engine