Compound Detail
CHEMBL4580449
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Basic Information
| ChEMBL ID | CHEMBL4580449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMJDOWOZKGXPBB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
342.8
MW (Da)
3.98
ALogP
5
HBA
0
HBD
52.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652 | IC50 | 6.04 | 6.04 | 923.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 411.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | IC50 | = | 25.0 | nM | 7.6 | Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK29... | 30587449 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase | IC50 | = | 923.0 | nM | 6.04 | Inhibition of human PDE2A using cAMP as substrate measured after 60 mins | 30587449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30587449 | 10.1016/j.bmcl.2018.12.029 | ADMET | 4 |
| 30587449 | 10.1016/j.bmcl.2018.12.029 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
| 30587449 | 10.1016/j.bmcl.2018.12.029 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 30587449 | 10.1016/j.bmcl.2018.12.029 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | 1 |
| 30587449 | 10.1016/j.bmcl.2018.12.029 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine