Compound Detail
CHEMBL3979212
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CCn1nc(-c2cccc(-c3ccc(F)cc3O)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
Basic Information
| ChEMBL ID | CHEMBL3979212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGYBMDHZACWCBO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.3
MW (Da)
5.79
ALogP
6
HBA
3
HBD
109.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.89 | 7.795 | 1.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.7 | nM | 9.15 | Inhibition of human recombinant PDE4B1 assessed as reduction in [3H]cAMP hydroly... | 27933955 |
| Unchecked | IC50 | = | 1.3 | nM | 8.89 | Inhibition of PDE4 in PBMC (unknown origin) assessed as reduction in LPS-induced... | 27933955 |
| Unchecked | IC50 | = | 202.0 | nM | 6.7 | Inhibition of PDE4 in human whole blood assessed as reduction in LPS-induced TNF... | 27933955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27933955 | 10.1021/acs.jmedchem.6b00829 | Unchecked | 2 |
| 27933955 | 10.1021/acs.jmedchem.6b00829 | ADMET | 2 |
| 27933955 | 10.1021/acs.jmedchem.6b00829 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
Data from ChEMBL 36 via Core Engine