Compound Detail
CHEMBL1916475
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Basic Information
| ChEMBL ID | CHEMBL1916475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRKYJSGLTUYCPF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
7
PK Parameters
20
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
2.40
ALogP
10
HBA
2
HBD
124.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 85.0 | % | Rattus norvegicus |
| Fu | 0.125 | - | Rattus norvegicus |
| Vd | 0.3 | L.kg-1 | Canis lupus familiaris |
| Vd | 4.8 | L.kg-1 | Rattus norvegicus |
| Vd | 0.6 | 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 | = | 0.02 | nM | 10.7 | Inhibition of PDE5 | 21955943 |
| Adenosine receptor A1 | IC50 | = | 440.0 | nM | 6.36 | Inhibition of adenosine A1 receptor | 21955943 |
| Acetylcholinesterase | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of acetylcholinesterase | 21955943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21955943 | 10.1016/j.bmcl.2011.08.106 | Rattus norvegicus | 5 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | Unchecked | 5 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | Canis familiaris | 2 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | NON-PROTEIN TARGET | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | Liver microsomes | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | No relevant target | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | 3',5'-cyclic-AMP phosphodiesterase 4C | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | High affinity 3',5'-cyclic-AMP phosphodiesterase 7A | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | 3',5'-cyclic-AMP phosphodiesterase 7B | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B | 1 |
| 21955943 | 10.1016/j.bmcl.2011.08.106 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine