Compound Detail
CHEMBL4533113
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Basic Information
| ChEMBL ID | CHEMBL4533113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHGFUFNIOHAHFW-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
3.39
ALogP
7
HBA
2
HBD
90.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.92 | 7.6367 | 12.0 | 3 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 6.56 | 6.56 | 273.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.22 | 5.22 | 6000.0 | 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 | = | 12.0 | nM | 7.92 | Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi... | 30688459 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 21.0 | nM | 7.68 | SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... | - |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphory... | 30688459 |
| KYSE-520 cell line | IC50 | = | 273.0 | nM | 6.56 | Antiproliferative activity against human KYSE520 cells added 24 hrs after cell p... | 30688459 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human ERG | 30688459 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30688459 | 10.1021/acs.jmedchem.8b01726 | Tyrosine-protein phosphatase non-receptor type 11 | 2 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | KYSE-520 cell line | 1 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | ADMET | 1 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine