Compound Detail
CHEMBL81364
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Basic Information
| ChEMBL ID | CHEMBL81364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXWSOEGOQFQTGV-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
387.2
MW (Da)
3.51
ALogP
7
HBA
0
HBD
78.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.14
Ki 2 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Blood CHEMBL613416 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 6.62 | 6.62 | 239.9 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.62 | 6.62 | 241.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 6.42 | 6.42 | 383.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.42 | 6.42 | 383.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.5 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 72.0 | nM | 7.14 | Inhibition of TNF-alpha synthesis in human monocytes | 11140727 |
| Blood | IC50 | = | 72.0 | nM | 7.14 | Inhibition of TNFalpha release in human whole blood | 18686943 |
| Phosphodiesterase 4 | IC50 | = | 241.0 | nM | 6.62 | In vitro inhibitory concentration against phosphodiesterase 4. | 12852946 |
| Phosphodiesterase 4 | IC50 | = | 239.88 | nM | 6.62 | Inhibitory concentration against phosphodiesterase 4. | 12852946 |
| Phosphodiesterase 4 | IC50 | = | 241.0 | nM | 6.62 | Inhibition of human neutrophil phosphodiesterase 4 | 11140727 |
| Unchecked | IC50 | = | 241.0 | nM | 6.62 | Inhibition of PDE4 | 18686943 |
| Phosphodiesterase 4 | Ki | = | 383.0 | nM | 6.42 | Inhibition of rolipram binding to PDE4 | 11140727 |
| Unchecked | Ki | = | 383.0 | nM | 6.42 | Displacement of [3H]rolipram from PDE4 by RBA | 18686943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11140727 | 10.1016/s0960-894x(00)00587-4 | Rattus norvegicus | 4 |
| 12852946 | 10.1016/s0960-894x(03)00493-1 | Phosphodiesterase 4 | 2 |
| 11140727 | 10.1016/s0960-894x(00)00587-4 | Phosphodiesterase 4 | 2 |
| 18686943 | 10.1021/jm800582j | Unchecked | 2 |
| 11140727 | 10.1016/s0960-894x(00)00587-4 | Homo sapiens | 1 |
| 11140727 | 10.1016/s0960-894x(00)00587-4 | Cavia porcellus | 1 |
| 11140727 | 10.1016/s0960-894x(00)00587-4 | Canis familiaris | 1 |
| 18686943 | 10.1021/jm800582j | Blood | 1 |
| 18686943 | 10.1021/jm800582j | Cavia porcellus | 1 |
| 18686943 | 10.1021/jm800582j | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine