Compound Detail
CHEMBL227622
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL227622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDARTFMCIDMTES-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
406.9
MW (Da)
5.36
ALogP
4
HBA
2
HBD
74.7
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein tyrosine phosphatase receptor type C-associated protein CHEMBL4806 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.28 | 4.28 | 52000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein tyrosine phosphatase receptor type C-associated protein | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of CD45 PTP by fluorescence spectrometry | 17489579 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of SHP2 PTP by fluorescence spectroscopy | 17489579 |
| NON-PROTEIN TARGET | IC50 | = | 14000.0 | nM | 4.85 | Growth inhibition of retinoid-resistant H292 cells after 72 hrs | 17489579 |
| DU-145 | IC50 | = | 52000.0 | nM | 4.28 | Growth inhibition of retinoid-resistant DU145 cells after 72 hrs | 17489579 |
| MDA-MB-231 | IC50 | = | 71000.0 | nM | 4.15 | 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 | MDA-MB-231 | 2 |
| 17489579 | 10.1021/jm0613323 | NON-PROTEIN TARGET | 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 |
Data from ChEMBL 36 via Core Engine