Compound Detail
CHEMBL4217054
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CCc1ccc([C@@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)s1
Basic Information
| ChEMBL ID | CHEMBL4217054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFMLEMDUMAPODC-XMMPIXPASA-N |
3
Targets
3
Activities
1
Assay Types
15
PK Parameters
11
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
5.11
ALogP
6
HBA
1
HBD
74.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' CHEMBL3977 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 121.1 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 224.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 125.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 231.9 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 286.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 316.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 681.42 | nM | Rattus norvegicus |
| Cmax | 60.9 | nM | Rattus norvegicus |
| F | 24.7 | % | Rattus norvegicus |
| MRT | 2.9 | hr | Rattus norvegicus |
| MRT | 6.7 | hr | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| T1/2 | 4.3 | hr | Rattus norvegicus |
| Tmax | 0.1 | hr | Rattus norvegicus |
| Tmax | 2.8 | hr | 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 | = | 0.52 | nM | 9.28 | Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalyt... | 29505934 |
| Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' | IC50 | = | 1.2 | nM | 8.92 | Inhibition of N-terminal GST-tagged full length recombinant human PDE6C expresse... | 29505934 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | IC50 | = | 2.7 | nM | 8.57 | Inhibition of N-terminal GST-tagged full length recombinant human PDE11A express... | 29505934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29505934 | 10.1016/j.ejmech.2018.02.039 | Rattus norvegicus | 17 |
| 29505934 | 10.1016/j.ejmech.2018.02.039 | Unchecked | 6 |
| 29505934 | 10.1016/j.ejmech.2018.02.039 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 2 |
| 29505934 | 10.1016/j.ejmech.2018.02.039 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 29505934 | 10.1016/j.ejmech.2018.02.039 | Thoracic aorta | 1 |
| 29505934 | 10.1016/j.ejmech.2018.02.039 | Oryctolagus cuniculus | 1 |
| 29505934 | 10.1016/j.ejmech.2018.02.039 | Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' | 1 |
| 29505934 | 10.1016/j.ejmech.2018.02.039 | Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | 1 |
| 29505934 | 10.1016/j.ejmech.2018.02.039 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A | 1 |
| 29505934 | 10.1016/j.ejmech.2018.02.039 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B | 1 |
| 29505934 | 10.1016/j.ejmech.2018.02.039 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
Data from ChEMBL 36 via Core Engine