Compound Detail
CHEMBL423931
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CC(C)(C)OC(=O)Nc1cnccc1C(=O)N[C@@H]1N=C(c2ccccc2)c2cc(N)cc3c2N(CC3)C1=O
Basic Information
| ChEMBL ID | CHEMBL423931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJARNHOILQJSKN-DEOSSOPVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
3.51
ALogP
7
HBA
3
HBD
139.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Phosphodiesterase 4 CHEMBL2094267 | IC50 | 6.51 | 6.51 | 309.0 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 4.24 | 4.24 | 58200.0 | 1 |
| Phosphodiesterase, PDE1/PDE5 CHEMBL2097161 | IC50 | 4.17 | 4.17 | 67700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of phosphodiesterase type 4 isozyme (PDE4) from the U937 human cell l... | 11123995 |
| Phosphodiesterase 4 | IC50 | = | 309.0 | nM | 6.51 | Inhibition of [3H]rolipram binding to Wistar rat brain membranes | 11123995 |
| Phosphodiesterase 3 | IC50 | = | 58200.0 | nM | 4.24 | Inhibition of phosphodiesterase 3 (PDE3) isolated from the dog aorta | 11123995 |
| Phosphodiesterase, PDE1/PDE5 | IC50 | = | 67700.0 | nM | 4.17 | Inhibition of phosphodiesterase 1/5 isozyme (PDE1/5) mixture isolated from the g... | 11123995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11123995 | 10.1021/jm000315p | Phosphodiesterase 4 | 3 |
| 11123995 | 10.1021/jm000315p | Phosphodiesterase 3 | 1 |
| 11123995 | 10.1021/jm000315p | Phosphodiesterase, PDE1/PDE5 | 1 |
| 11123995 | 10.1021/jm000315p | Rattus norvegicus | 1 |
| 11123995 | 10.1021/jm000315p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine