Compound Detail
CHEMBL4095097
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Basic Information
| ChEMBL ID | CHEMBL4095097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYJSPCIIWWKSML-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
3.50
ALogP
9
HBA
0
HBD
73.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 1 CHEMBL2095150 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 8.5 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B | IC50 | = | 3.0 | nM | 8.52 | Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease... | 28406621 |
| Phosphodiesterase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of PDE1 (unknown origin) | 33412421 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of PDE10A1 (unknown origin) assessed as decrease in FAM-cAMP hydrolys... | 28406621 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9200.0 | nM | 5.04 | Inhibition of human ERG | 28406621 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28406621 | 10.1021/acs.jmedchem.7b00302 | Liver | 2 |
| 33412421 | 10.1016/j.ejmech.2020.113123 | Unchecked | 2 |
| 28406621 | 10.1021/acs.jmedchem.7b00302 | Unchecked | 1 |
| 28406621 | 10.1021/acs.jmedchem.7b00302 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B | 1 |
| 28406621 | 10.1021/acs.jmedchem.7b00302 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
| 28406621 | 10.1021/acs.jmedchem.7b00302 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28406621 | 10.1021/acs.jmedchem.7b00302 | Cavia porcellus | 1 |
| 28406621 | 10.1021/acs.jmedchem.7b00302 | ADMET | 1 |
| 33412421 | 10.1016/j.ejmech.2020.113123 | Phosphodiesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine