Compound Detail
CHEMBL4763213
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Basic Information
| ChEMBL ID | CHEMBL4763213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQASZSQCUYWGME-CYBMUJFWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
390.9
MW (Da)
3.36
ALogP
7
HBA
2
HBD
94.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 8.0 | 7.945 | 10.0 | 2 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.92 | 4.92 | 11900.0 | 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 | = | 10.0 | nM | 8.0 | Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) exp... | 32910655 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 13.0 | nM | 7.89 | Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reductio... | 32910655 |
| KYSE-520 cell line | IC50 | = | 87.0 | nM | 7.06 | Antiproliferative activity against human KYSE-520 cells | 32910655 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11900.0 | nM | 4.92 | Inhibition of human ERG by Q-patch assay | 32910655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32910655 | 10.1021/acs.jmedchem.0c01170 | No relevant target | 3 |
| 32910655 | 10.1021/acs.jmedchem.0c01170 | Tyrosine-protein phosphatase non-receptor type 11 | 2 |
| 32910655 | 10.1021/acs.jmedchem.0c01170 | KYSE-520 cell line | 1 |
| 32910655 | 10.1021/acs.jmedchem.0c01170 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine