Compound Detail
CHEMBL53710
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Basic Information
| ChEMBL ID | CHEMBL53710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYFGDONYQPRTJU-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
10
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.3
MW (Da)
5.96
ALogP
4
HBA
1
HBD
56.1
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
Ki 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PBMC CHEMBL613107 | IC50 | 8.52 | 7.87 | 3.0 | 2 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 7.89 | 7.89 | 13.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 677.8 | ng.hr.mL-1 | Mus musculus |
| AUC | 25.3 | ng.hr.mL-1 | Mus musculus |
| CL | 24.67 | mL.min-1.kg-1 | Mus musculus |
| CL | - | mL.min-1.kg-1 | Mus musculus |
| F | - | % | Mus musculus |
| F | 3.7 | % | Mus musculus |
| T1/2 | 2.6 | hr | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
| Tmax | - | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | IC50 | = | 3.0 | nM | 8.52 | Inhibition of tumor necrosis factor-alpha release from activated human monocyte ... | 9873449 |
| Phosphodiesterase 4 | IC50 | = | 12.0 | nM | 7.92 | Inhibitory activity against Phosphodiesterase type IV (PDE4) obtained from guine... | 9873449 |
| Unchecked | IC50 | = | 12.0 | nM | 7.92 | Inhibition of PDE4 | 18686943 |
| Phosphodiesterase 4 | Ki | = | 13.0 | nM | 7.89 | Binding affinity against PDE4 was determined using [3H]- rolipram in guinea pig ... | 9873449 |
| PBMC | IC50 | = | 60.0 | nM | 7.22 | Inhibition of tumor necrosis factor-alpha release from activated human monocyte ... | 9873449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873449 | 10.1016/s0960-894x(98)00324-2 | Mus musculus | 15 |
| 9873449 | 10.1016/s0960-894x(98)00324-2 | Phosphodiesterase 4 | 2 |
| 9873449 | 10.1016/s0960-894x(98)00324-2 | PBMC | 2 |
| 18686943 | 10.1021/jm800582j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine