Compound Detail
CHEMBL422653
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Cc1cc2nnc(C(=O)N[C@@H]3N=C(c4ccccc4)c4cc(N5CCCC5)cc5c4N(CC5)C3=O)c(C)n2n1
Basic Information
| ChEMBL ID | CHEMBL422653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMOBFXSXJCNBMQ-MHZLTWQESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
2.84
ALogP
8
HBA
1
HBD
108.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 4.65 | 4.65 | 22200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of phosphodiesterase type 4 isozyme (PDE4) from the U937 human cell l... | 11123995 |
| Phosphodiesterase 3 | IC50 | = | 22200.0 | nM | 4.65 | Inhibition of phosphodiesterase 3 (PDE3) isolated from the dog aorta | 11123995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11123995 | 10.1021/jm000315p | Phosphodiesterase 4 | 1 |
| 11123995 | 10.1021/jm000315p | Phosphodiesterase 3 | 1 |
| 11123995 | 10.1021/jm000315p | Phosphodiesterase, PDE1/PDE5 | 1 |
Data from ChEMBL 36 via Core Engine