Compound Detail
CHEMBL3903604
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
Basic Information
| ChEMBL ID | CHEMBL3903604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEGVDOJXNRJZCS-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
497.3
MW (Da)
5.04
ALogP
7
HBA
3
HBD
122.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 10.07 | 10.07 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.54 | 8.365 | 0.3 | 2 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 6.96 | 6.96 | 111.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 6.48 | 6.48 | 333.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.085 | nM | 10.07 | Inhibition of human recombinant PDE4B1 assessed as reduction in [3H]cAMP hydroly... | 27933955 |
| Unchecked | IC50 | = | 0.29 | nM | 9.54 | Inhibition of PDE4 in PBMC (unknown origin) assessed as reduction in LPS-induced... | 27933955 |
| Adenosine receptor A1 | IC50 | = | 11.0 | nM | 7.96 | Antagonist activity at adenosine A1 receptor (unknown origin) | 27933955 |
| Unchecked | IC50 | = | 64.0 | nM | 7.19 | Inhibition of PDE4 in human whole blood assessed as reduction in LPS-induced TNF... | 27933955 |
| Adenosine receptor A2b | IC50 | = | 111.0 | nM | 6.96 | Antagonist activity at adenosine A2b receptor (unknown origin) | 27933955 |
| Adenosine receptor A2a | IC50 | = | 333.0 | nM | 6.48 | Antagonist activity at adenosine A2a 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 | ADMET | 2 |
| 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 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
Data from ChEMBL 36 via Core Engine