Compound Detail
CHEMBL1801071
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CC(C)(CC(=O)O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL1801071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLEKOQWTRJCXHT-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
4.70
ALogP
5
HBA
2
HBD
101.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 9.07 | 8.095 | 0.8 | 2 |
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 9.07 | 9.07 | 0.8 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 9.07 | 9.07 | 0.8 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 9.07 | 9.07 | 0.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 62.0 | % | Rattus norvegicus |
| T1/2 | 5.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 0.85 | nM | 9.07 | Inhibition of PDE4A | 20933411 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.85 | nM | 9.07 | Inhibition of PDE4B | 20933411 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 0.85 | nM | 9.07 | Inhibition of PDE4D | 20933411 |
| Phosphodiesterase 4 | IC50 | = | 0.85 | nM | 9.07 | Inhibition of PDE4 (unknown origin) | - |
| Phosphodiesterase 4 | IC50 | = | 75.0 | nM | 7.12 | Inhibition of PDE4 activity in human whole blood assessed as inhibition of LPS-i... | 20933411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20933411 | 10.1016/j.bmcl.2010.09.087 | Rattus norvegicus | 2 |
| 20933411 | 10.1016/j.bmcl.2010.09.087 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 20933411 | 10.1016/j.bmcl.2010.09.087 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 20933411 | 10.1016/j.bmcl.2010.09.087 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 20933411 | 10.1016/j.bmcl.2010.09.087 | Phosphodiesterase 4 | 1 |
| 20933411 | 10.1016/j.bmcl.2010.09.087 | Unchecked | 1 |
| - | 10.1039/C5MD00419E | Phosphodiesterase 4 | 1 |
Data from ChEMBL 36 via Core Engine