Compound Detail
CHEMBL371037
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
CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL371037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTJGUSJXWUZZHK-STBIYBPSSA-N |
5
Targets
6
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
6.17
ALogP
5
HBA
1
HBD
99.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 10.15 | 8.985 | 0.1 | 2 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4C CHEMBL291 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 4100.0 | nM | Rattus norvegicus |
| F | 80.0 | % | Rattus norvegicus |
| Tmax | 6.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 0.07 | nM | 10.15 | Inhibition of LPS-induced TNFalpha production in human whole blood | 16168647 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.3 | nM | 9.52 | Inhibitory activity against PDE4B | 16168647 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 0.7 | nM | 9.15 | Inhibitory activity against PDE4D | 16168647 |
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 0.8 | nM | 9.1 | Inhibitory activity against PDE4A | 16168647 |
| 3',5'-cyclic-AMP phosphodiesterase 4C | IC50 | = | 6.8 | nM | 8.17 | Inhibitory activity against PDE4C | 16168647 |
| Phosphodiesterase 4 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of LPS-induced TNFalpha production in squirrel monkey whole blood | 16168647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16168647 | 10.1016/j.bmcl.2005.08.036 | Phosphodiesterase 4 | 3 |
| 16168647 | 10.1016/j.bmcl.2005.08.036 | Rattus norvegicus | 3 |
| 16168647 | 10.1016/j.bmcl.2005.08.036 | Ovis aries | 2 |
| 16168647 | 10.1016/j.bmcl.2005.08.036 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 16168647 | 10.1016/j.bmcl.2005.08.036 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 16168647 | 10.1016/j.bmcl.2005.08.036 | 3',5'-cyclic-AMP phosphodiesterase 4C | 1 |
| 16168647 | 10.1016/j.bmcl.2005.08.036 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 16168647 | 10.1016/j.bmcl.2005.08.036 | Cavia porcellus | 1 |
| 16168647 | 10.1016/j.bmcl.2005.08.036 | Squirrel monkey | 1 |
Data from ChEMBL 36 via Core Engine