Compound Detail
CHEMBL40200
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Basic Information
| ChEMBL ID | CHEMBL40200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBRLPTMZNRCNBL-UHFFFAOYSA-N |
5
Targets
9
Activities
1
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
416.2
MW (Da)
5.22
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.64
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2094267 | IC50 | 8.15 | 7.63 | 7.0 | 2 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 7.29 | 7.29 | 51.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.29 | 7.2 | 51.0 | 2 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6860.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1174.0 | ng.hr.mL-1 | Cavia porcellus |
| AUC | 1174.0 | ng.hr.mL-1 | Cavia porcellus |
| Cmax | 2421.97 | nM | Rattus norvegicus |
| Cmax | 913.04 | nM | Cavia porcellus |
| Cmax | 913.04 | nM | Cavia porcellus |
| F | 78.0 | % | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of rolipram binding to PDE4 of rat brain | 12039576 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 20.0 | nM | 7.7 | Inhibition of PDE4B | 17683932 |
| Phosphodiesterase 4 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of Phosphodiesterase 4 from human U937 cells | 12039576 |
| Phosphodiesterase 4 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of Phosphodiesterase 4 from human U937 cells | 12039575 |
| Unchecked | IC50 | = | 51.0 | nM | 7.29 | Inhibition of PDE4 | 18686943 |
| Phosphodiesterase 4 | IC50 | = | 51.05 | nM | 7.29 | Inhibition of PDE4 in Homo sapiens (human) U937 cells | - |
| Phosphodiesterase 4 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of rolipram binding to PDE4 in rat brain | 12039575 |
| Unchecked | IC50 | = | 77.0 | nM | 7.11 | Displacement of [3H]rolipram from PDE4 by RBA | 18686943 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of PDE11 | 17683932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12039576 | 10.1016/s0960-894x(02)00225-1 | ADMET | 4 |
| 12039576 | 10.1016/s0960-894x(02)00225-1 | Phosphodiesterase 4 | 3 |
| 12039575 | 10.1016/s0960-894x(02)00224-x | Phosphodiesterase 4 | 3 |
| 12039576 | 10.1016/s0960-894x(02)00225-1 | Rattus norvegicus | 2 |
| 18686943 | 10.1021/jm800582j | Unchecked | 2 |
| 12039575 | 10.1016/s0960-894x(02)00224-x | Phosphodiesterase 3 | 1 |
| 17683932 | 10.1016/j.bmcl.2007.06.092 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 17683932 | 10.1016/j.bmcl.2007.06.092 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
| 17683932 | 10.1016/j.bmcl.2007.06.092 | Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | 1 |
| 18686943 | 10.1021/jm800582j | Cavia porcellus | 1 |
| - | 10.1007/s00044-012-0457-4 | Phosphodiesterase 4 | 1 |
Data from ChEMBL 36 via Core Engine