Compound Detail
CHEMBL89890
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Basic Information
| ChEMBL ID | CHEMBL89890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKPXSGPDRIUIAD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
1.92
ALogP
5
HBA
1
HBD
98.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of PDE4 enzyme from U937 cells | 9873600 |
| Tumor necrosis factor | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of TNF-alpha production in LPS stimulated human PBMCs | 8765505 |
| PBMC | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of LPS stimulated Tumor Necrosis Factor-alpha (TNF-alpha) release by ... | 9873600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873600 | 10.1016/s0960-894x(98)00475-2 | PBMC | 1 |
| 9873600 | 10.1016/s0960-894x(98)00475-2 | Phosphodiesterase 4 | 1 |
| 8765505 | 10.1021/jm9603328 | Tumor necrosis factor | 1 |
Data from ChEMBL 36 via Core Engine