Compound Detail
CHEMBL3963331
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CCn1nc(-c2cccc(-c3cccc(C(=O)O)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
Basic Information
| ChEMBL ID | CHEMBL3963331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDUNTICFHKEWCX-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
524.4
MW (Da)
5.64
ALogP
6
HBA
3
HBD
126.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 6.65 | 6.65 | 222.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.07 | nM | 10.15 | Inhibition of human recombinant PDE4B1 assessed as reduction in [3H]cAMP hydroly... | 27933955 |
| Unchecked | IC50 | = | 2.17 | nM | 8.66 | Inhibition of PDE4 in PBMC (unknown origin) assessed as reduction in LPS-induced... | 27933955 |
| Adenosine receptor A1 | IC50 | = | 17.0 | nM | 7.77 | Antagonist activity at adenosine A1 receptor (unknown origin) | 27933955 |
| Adenosine receptor A2b | IC50 | = | 222.0 | nM | 6.65 | Antagonist activity at adenosine A2b receptor (unknown origin) | 27933955 |
| Adenosine receptor A2a | IC50 | = | 270.0 | nM | 6.57 | Antagonist activity at adenosine A2a receptor (unknown origin) | 27933955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27933955 | 10.1021/acs.jmedchem.6b00829 | Unchecked | 2 |
| 27933955 | 10.1021/acs.jmedchem.6b00829 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 27933955 | 10.1021/acs.jmedchem.6b00829 | Adenosine receptor A2b | 1 |
| 27933955 | 10.1021/acs.jmedchem.6b00829 | Adenosine receptor A2a | 1 |
| 27933955 | 10.1021/acs.jmedchem.6b00829 | Adenosine receptor A1 | 1 |
| 27933955 | 10.1021/acs.jmedchem.6b00829 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine