Compound Detail
CHEMBL593656
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COc1ccc(C2=NN(Cc3ccc(CN4CCOCC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.Cl
Basic Information
| ChEMBL ID | CHEMBL593656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDWRDERIERMNKE-KZDWWKKTSA-N |
| Parent Compound | CHEMBL593877 |
| Active Moiety | CHEMBL593877 |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
3.86
ALogP
6
HBA
0
HBD
63.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Blood CHEMBL613615 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 ce... | 19744860 |
| Blood | IC50 | = | 4.2 | nM | 8.38 | Antiinflammatory activity against Sprague-Dawley rat whole blood assessed as sup... | 19744860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19744860 | 10.1016/j.bmc.2009.08.014 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 19744860 | 10.1016/j.bmc.2009.08.014 | Blood | 1 |
| 19744860 | 10.1016/j.bmc.2009.08.014 | Mus musculus | 1 |
| 19744860 | 10.1016/j.bmc.2009.08.014 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine