Compound Detail
CHEMBL1650867
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CCN1CC(=O)N2[C@@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O
Basic Information
| ChEMBL ID | CHEMBL1650867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFUKSWGPHRDSII-NQIIRXRSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.3
MW (Da)
4.18
ALogP
2
HBA
1
HBD
56.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 260.0 | nM | 6.58 | Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization ... | 21189023 |
| MDA-MB-231 | IC50 | = | 1540.0 | nM | 5.81 | Growth inhibition of human MDA-MB-231 cells after 72 hrs by luminescence assay | 21189023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21189023 | 10.1021/jm100842v | MDA-MB-231 | 2 |
| 21189023 | 10.1021/jm100842v | cGMP-specific 3',5'-cyclic phosphodiesterase | 2 |
Data from ChEMBL 36 via Core Engine