Compound Detail
CHEMBL85005
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COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL85005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNDNLFXKQSTINI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
5.96
ALogP
8
HBA
1
HBD
114.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 9.2 | 9.2 | 0.6 | 1 |
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 0.631 | nM | 9.2 | Inhibition of phosphodiesterase 4 (PDE4) in human neutrophils | 11472206 |
| Class 1 phosphodiesterase PDEB1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of Trypanosoma brucei TbrPDEB1 | 22963052 |
| Trypanosoma brucei brucei | IC50 | = | 80.0 | nM | 7.1 | Antitrypanosomal activity against Trypanosoma brucei brucei | 22963052 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11472206 | 10.1021/jm010838c | Phosphodiesterase 4 | 1 |
| 11472206 | 10.1021/jm010838c | Phosphodiesterase 3 | 1 |
| 22963052 | 10.1021/jm301059b | Trypanosoma brucei brucei | 1 |
| 22963052 | 10.1021/jm301059b | Class 1 phosphodiesterase PDEB1 | 1 |
Data from ChEMBL 36 via Core Engine