Compound Detail
CHEMBL567470
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CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
Basic Information
| ChEMBL ID | CHEMBL567470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVZATIQZZIVIQL-IYARVYRRSA-N |
5
Targets
5
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
3.00
ALogP
9
HBA
2
HBD
111.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha CHEMBL3878 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717 | IC50 | 7.19 | 7.19 | 64.1 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 400.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 50.0 | % | Rattus norvegicus |
| F | 75.0 | % | Canis lupus familiaris |
| T1/2 | 4.1 | hr | Rattus norvegicus |
| T1/2 | 17.6 | hr | Canis lupus familiaris |
| Vd | 1.4 | L.kg-1 | Rattus norvegicus |
| Vd | 3.7 | L.kg-1 | Canis lupus familiaris |
| Vd | 100.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 0.05 | nM | 10.3 | Inhibition of PDE5 | 19631533 |
| Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha | IC50 | = | 9.8 | nM | 8.01 | Inhibition of PDE6 | 19631533 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | IC50 | = | 64.1 | nM | 7.19 | Inhibition of PDE11 | 19631533 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 290.0 | nM | 6.54 | Inhibition of PDE4B | 19631533 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 1210.0 | nM | 5.92 | Inhibition of PDE4D | 19631533 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19631533 | 10.1016/j.bmcl.2009.07.019 | Unchecked | 18 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | Rattus norvegicus | 7 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | Canis familiaris | 4 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | 3',5'-cyclic-AMP phosphodiesterase 4D | 2 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | 3',5'-cyclic-AMP phosphodiesterase 4B | 2 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | 1 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B | 1 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A | 1 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | 3',5'-cyclic-AMP phosphodiesterase 7B | 1 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | High affinity 3',5'-cyclic-AMP phosphodiesterase 7A | 1 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | 3',5'-cyclic-AMP phosphodiesterase 4C | 1 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B | 1 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C | 1 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B | 1 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | 1 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A | 1 |
| 19631533 | 10.1016/j.bmcl.2009.07.019 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine