Compound Detail
CHEMBL543017
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COc1cc2ccc(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
Basic Information
| ChEMBL ID | CHEMBL543017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWDOAWWJQKEFMA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1191861 |
| Active Moiety | CHEMBL1191861 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
5.17
ALogP
8
HBA
1
HBD
99.4
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 31.0 | nM | 7.51 | In vitro inhibition of Phosphodiesterase 4 from guinea pig lung | 10090791 |
| Phosphodiesterase 3 | IC50 | = | 700.0 | nM | 6.16 | In vitro inhibition of Phosphodiesterase 3 activity from guinea pig cardiac vent... | 10090791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10090791 | 10.1021/jm980314l | Phosphodiesterase 4 | 2 |
| 10090791 | 10.1021/jm980314l | Phosphodiesterase 3 | 1 |
Data from ChEMBL 36 via Core Engine