Compound Detail
CHEMBL461111
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Basic Information
| ChEMBL ID | CHEMBL461111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZBYPKXYJVXBEF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
2.63
ALogP
6
HBA
2
HBD
111.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 7.5 | 7.5 | 31.6 | 1 |
| Blood CHEMBL613416 | IC50 | 6.8 | 6.8 | 158.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 530.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 65.0 | % | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 31.62 | nM | 7.5 | Inhibition of human recombinant PDE4B by scintillation proximity assay | 19195882 |
| Blood | IC50 | = | 158.49 | nM | 6.8 | Inhibition of LPS-induced TNFalpha production in human whole blood | 19195882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19195882 | 10.1016/j.bmcl.2009.01.045 | Rattus norvegicus | 4 |
| 19195882 | 10.1016/j.bmcl.2009.01.045 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 19195882 | 10.1016/j.bmcl.2009.01.045 | No relevant target | 1 |
| 19195882 | 10.1016/j.bmcl.2009.01.045 | Blood | 1 |
Data from ChEMBL 36 via Core Engine