Compound Detail
CHEMBL4791975
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Basic Information
| ChEMBL ID | CHEMBL4791975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWEYPUJMQDCRGE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
5.34
ALogP
6
HBA
2
HBD
84.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 7.2 | 7.2 | 63.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11500.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 13700.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.667 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3053.5 | nM | Rattus norvegicus |
| F | 42.0 | % | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| Tmax | 4.8 | hr | Rattus norvegicus |
| Vd | 1.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 31.0 | nM | 7.51 | Inhibition of PDE-4 in human PBMC assessed as LPS-induced TNFalpha production in... | 27713015 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 63.5 | nM | 7.2 | Inhibition of human PDE4B using [3H]cAMP as substrate incubated for 5 mins follo... | 27713015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27713015 | 10.1016/j.bmc.2016.09.011 | ADMET | 12 |
| 27713015 | 10.1016/j.bmc.2016.09.011 | Rattus norvegicus | 11 |
| 27713015 | 10.1016/j.bmc.2016.09.011 | 3',5'-cyclic-AMP phosphodiesterase 4B | 3 |
| 27713015 | 10.1016/j.bmc.2016.09.011 | Unchecked | 3 |
| 27713015 | 10.1016/j.bmc.2016.09.011 | Mus musculus | 3 |
Data from ChEMBL 36 via Core Engine