Compound Detail
CHEMBL39058
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Basic Information
| ChEMBL ID | CHEMBL39058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBYNBZKQYLBKFN-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
348.2
MW (Da)
4.20
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 6.77 | 6.77 | 170.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.77 | 6.525 | 170.0 | 2 |
| Phosphodiesterase 4 CHEMBL2094267 | IC50 | 6.28 | 6.28 | 530.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 925.0 | ng.hr.mL-1 | Cavia porcellus |
| Cmax | 1358.45 | nM | Cavia porcellus |
| F | 62.0 | % | Cavia porcellus |
| F | 62.0 | % | Cavia porcellus |
| T1/2 | 0.6 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of Phosphodiesterase 4 (PDE-4) from human U937 cells | 12039574 |
| Phosphodiesterase 4 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of Phosphodiesterase 4 from human U937 cells | 12039575 |
| Unchecked | IC50 | = | 170.0 | nM | 6.77 | Inhibition of PDE4 | 18686943 |
| Phosphodiesterase 4 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of rolipram binding in rat brain | 12039574 |
| Phosphodiesterase 4 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of rolipram binding to PDE4 in rat brain | 12039575 |
| Unchecked | IC50 | = | 530.0 | nM | 6.28 | Displacement of [3H]rolipram from PDE4 by RBA | 18686943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12039574 | 10.1016/s0960-894x(02)00223-8 | ADMET | 4 |
| 12039574 | 10.1016/s0960-894x(02)00223-8 | Phosphodiesterase 4 | 3 |
| 12039575 | 10.1016/s0960-894x(02)00224-x | Phosphodiesterase 4 | 3 |
| 18686943 | 10.1021/jm800582j | Unchecked | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 12039574 | 10.1016/s0960-894x(02)00223-8 | Phosphodiesterase 3 | 1 |
| 12039575 | 10.1016/s0960-894x(02)00224-x | Phosphodiesterase 3 | 1 |
| 18686943 | 10.1021/jm800582j | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine