Compound Detail
CHEMBL4204687
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CN1CCN(CCNc2cc(O)c3c(=O)c4c(-c5nccs5)[nH]c(Cc5ccc6c(c5)OCO6)c4oc3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4204687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKXNASBNWUVYCX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
4.08
ALogP
10
HBA
3
HBD
116.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 9.41 | 9.41 | 0.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 263.4 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 472.01 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 49.42 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 5.26 | 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 | = | 0.39 | nM | 9.41 | Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in E... | 30148362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30148362 | 10.1021/acs.jmedchem.8b01209 | ADMET | 6 |
| 30148362 | 10.1021/acs.jmedchem.8b01209 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine