Compound Detail
CHEMBL3968147
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCn1nc(-c2cccc(-c3cccc(C(=O)NCCCCCCCN(C)CCO)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
Basic Information
| ChEMBL ID | CHEMBL3968147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXMNWHWSPHHKPG-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
694.7
MW (Da)
6.55
ALogP
8
HBA
4
HBD
141.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.62 | 8.43 | 0.2 | 2 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 6.69 | 6.69 | 206.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.03 | nM | 10.52 | Inhibition of human recombinant PDE4B1 assessed as reduction in [3H]cAMP hydroly... | 27933955 |
| Phosphodiesterase 4 | IC50 | = | 0.03 | nM | 10.52 | Inhibition of PDE4 (unknown origin) expressed in Saccharomyces cerevisiae using ... | 32255344 |
| Unchecked | IC50 | = | 0.24 | nM | 9.62 | Inhibition of PDE4 in PBMC (unknown origin) assessed as reduction in LPS-induced... | 27933955 |
| Adenosine receptor A1 | IC50 | = | 13.0 | nM | 7.89 | Antagonist activity at adenosine A1 receptor (unknown origin) | 27933955 |
| Adenosine receptor A2a | IC50 | = | 41.0 | nM | 7.39 | Antagonist activity at adenosine A2a receptor (unknown origin) | 27933955 |
| Unchecked | IC50 | = | 57.0 | nM | 7.24 | Inhibition of PDE4 in human whole blood assessed as reduction in LPS-induced TNF... | 27933955 |
| Adenosine receptor A2b | IC50 | = | 206.0 | nM | 6.69 | Antagonist activity at adenosine A2b receptor (unknown origin) | 27933955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27933955 | 10.1021/acs.jmedchem.6b00829 | Rattus norvegicus | 4 |
| 27933955 | 10.1021/acs.jmedchem.6b00829 | Unchecked | 2 |
| 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 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 27933955 | 10.1021/acs.jmedchem.6b00829 | Adenosine receptor A2b | 1 |
| 32255344 | 10.1021/acs.jmedchem.9b02170 | Phosphodiesterase 4 | 1 |
Data from ChEMBL 36 via Core Engine