Compound Detail
CHEMBL4540461
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Basic Information
| ChEMBL ID | CHEMBL4540461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTTSGEFPLPXNHH-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
353.3
MW (Da)
2.75
ALogP
6
HBA
2
HBD
94.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 6.52 | 6.365 | 300.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human 6his-tagged SHP2 (2 to 593 residues) expressed in Escherichi... | 27347692 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 300.0 | nM | 6.52 | Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) exp... | 32910655 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 620.0 | nM | 6.21 | Inhibition of SHP2 in human KYSE520 cells assessed as inhibition of ERK phosphor... | 27347692 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 620.0 | nM | 6.21 | Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reductio... | 32910655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27347692 | 10.1021/acs.jmedchem.6b00680 | Tyrosine-protein phosphatase non-receptor type 11 | 2 |
| 32910655 | 10.1021/acs.jmedchem.0c01170 | Tyrosine-protein phosphatase non-receptor type 11 | 2 |
Data from ChEMBL 36 via Core Engine