Compound Detail
CHEMBL543965
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COc1cc2c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c(CO)c(CO)cc2cc1OC1CCCC1.Cl
Basic Information
| ChEMBL ID | CHEMBL543965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHAQKHUBAAFMQK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1192685 |
| Active Moiety | CHEMBL1192685 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
5.98
ALogP
9
HBA
2
HBD
119.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 30.0 | nM | 7.52 | In vitro inhibition of Phosphodiesterase 4 from guinea pig lung | 10090791 |
| Phosphodiesterase 3 | IC50 | = | 690.0 | 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