Compound Detail
CHEMBL1650693
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COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1C(=O)CCl
Basic Information
| ChEMBL ID | CHEMBL1650693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFLGCQQXTNLMGZ-YLJYHZDGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
451.7
MW (Da)
4.73
ALogP
3
HBA
1
HBD
62.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 560.0 | nM | 6.25 | Growth inhibition of human MDA-MB-231 cells after 72 hrs by luminescence assay | 21189023 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization ... | 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