Compound Detail
CHEMBL376571
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O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)c(Cl)c2)S1
Basic Information
| ChEMBL ID | CHEMBL376571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLYLAPYROSOQCD-AQHIEDMUSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
466.0
MW (Da)
6.50
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Protein tyrosine phosphatase receptor type C-associated protein CHEMBL4806 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| KG-1 CHEMBL612264 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of SHP2 PTP by fluorescence spectroscopy | 17489579 |
| Protein tyrosine phosphatase receptor type C-associated protein | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of CD45 PTP by fluorescence spectrometry | 17489579 |
| NON-PROTEIN TARGET | IC50 | = | 3600.0 | nM | 5.44 | Growth inhibition of retinoid-resistant H292 cells after 72 hrs | 17489579 |
| DU-145 | IC50 | = | 3700.0 | nM | 5.43 | Growth inhibition of retinoid-resistant DU145 cells after 72 hrs | 17489579 |
| KG-1 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of cell proliferation in retinoid-resistant KG1 cells after 48 hrs | 17489579 |
| MDA-MB-231 | IC50 | = | 18000.0 | nM | 4.75 | Growth inhibition of retinoid-resistant MDA-MB-231 cells after 72 hrs | 17489579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17489579 | 10.1021/jm0613323 | KG-1 | 5 |
| 17489579 | 10.1021/jm0613323 | NON-PROTEIN TARGET | 3 |
| 17489579 | 10.1021/jm0613323 | MDA-MB-231 | 2 |
| 17489579 | 10.1021/jm0613323 | DU-145 | 2 |
| 17489579 | 10.1021/jm0613323 | Protein tyrosine phosphatase receptor type C-associated protein | 2 |
| 17489579 | 10.1021/jm0613323 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 17489579 | 10.1021/jm0613323 | Nuclear receptor subfamily 0 group B member 2 | 1 |
Data from ChEMBL 36 via Core Engine