Compound Detail
CHEMBL2442472
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Basic Information
| ChEMBL ID | CHEMBL2442472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTPBVAQEKZTHST-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
3.69
ALogP
5
HBA
3
HBD
110.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Splenocyte CHEMBL612422 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3990.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 3568.78 | nM | Mus musculus |
| T1/2 | 3.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Splenocyte | IC50 | = | 3.0 | nM | 8.52 | Inhibition of LPS-induced TNFalpha production in Balb/c mouse splenocytes after ... | 24094436 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 8.3 | nM | 8.08 | Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins | 24094436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24094436 | 10.1016/j.bmc.2013.09.013 | Mus musculus | 4 |
| 24094436 | 10.1016/j.bmc.2013.09.013 | Liver | 1 |
| 24094436 | 10.1016/j.bmc.2013.09.013 | No relevant target | 1 |
| 24094436 | 10.1016/j.bmc.2013.09.013 | Splenocyte | 1 |
| 24094436 | 10.1016/j.bmc.2013.09.013 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
Data from ChEMBL 36 via Core Engine