Compound Detail
CHEMBL583914
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C[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL583914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNCRCEGCQVMUBS-DNVCBOLYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
3.41
ALogP
7
HBA
1
HBD
92.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A CHEMBL3535 | IC50 | 8.75 | 8.745 | 1.8 | 2 |
| Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619 | IC50 | 7.3 | 7.3 | 50.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.9 | 6.9 | 127.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 6.46 | 6.46 | 349.0 | 1 |
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 | = | 1.778 | nM | 8.75 | Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA | 19919087 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | IC50 | = | 1.8 | nM | 8.74 | Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA | 19919087 |
| Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C | IC50 | = | 50.12 | nM | 7.3 | Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA | 19919087 |
| Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA | 19919087 |
| Unchecked | IC50 | = | 127.0 | nM | 6.9 | Inhibition of PDE6 | 19919087 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 349.0 | nM | 6.46 | Inhibition of PDE5 | 19919087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19919087 | 10.1021/jm9015334 | Mus musculus | 5 |
| 19919087 | 10.1021/jm9015334 | Unchecked | 3 |
| 19919087 | 10.1021/jm9015334 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C | 2 |
| 19919087 | 10.1021/jm9015334 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | 2 |
| 19919087 | 10.1021/jm9015334 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 19919087 | 10.1021/jm9015334 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | 1 |
| 19919087 | 10.1021/jm9015334 | 3',5'-cyclic-AMP phosphodiesterase 4C | 1 |
| 19919087 | 10.1021/jm9015334 | 3',5'-cyclic-AMP phosphodiesterase 7B | 1 |
| 19919087 | 10.1021/jm9015334 | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B | 1 |
| 19919087 | 10.1021/jm9015334 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
| 19919087 | 10.1021/jm9015334 | Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | 1 |
| 19919087 | 10.1021/jm9015334 | ADMET | 1 |
| 22780914 | 10.1021/jm3007799 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine