Compound Detail
CHEMBL54988
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Basic Information
| ChEMBL ID | CHEMBL54988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYBHWAVLLSQXOM-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
430.4
MW (Da)
6.87
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Ki 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PBMC CHEMBL613107 | IC50 | 9.15 | 8.925 | 0.7 | 2 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | IC50 | = | 0.7 | nM | 9.15 | Inhibition of tumor necrosis factor-alpha release from activated human monocyte ... | 9873449 |
| PBMC | IC50 | = | 2.0 | nM | 8.7 | Inhibition of tumor necrosis factor-alpha release from activated human monocyte ... | 9873449 |
| Phosphodiesterase 4 | IC50 | = | 3.2 | nM | 8.49 | Inhibitory activity against Phosphodiesterase type IV (PDE4) obtained from guine... | 9873449 |
| Phosphodiesterase 4 | Ki | = | 21.0 | nM | 7.68 | Binding affinity against PDE4 was determined using [3H]- rolipram in guinea pig ... | 9873449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873449 | 10.1016/s0960-894x(98)00324-2 | Phosphodiesterase 4 | 2 |
| 9873449 | 10.1016/s0960-894x(98)00324-2 | PBMC | 2 |
| 9873449 | 10.1016/s0960-894x(98)00324-2 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine