Compound Detail
CHEMBL4784611
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Basic Information
| ChEMBL ID | CHEMBL4784611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPLRMLMESIBHAO-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
379.9
MW (Da)
2.41
ALogP
8
HBA
3
HBD
120.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Kd 1 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | Kd | 8.14 | 8.14 | 7.3 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.89 | 7.52 | 13.0 | 4 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 6.07 | 6.07 | 851.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | Kd | = | 7.3 | nM | 8.14 | Binding affinity to SHP2 (unknown origin) by SPR analysis | 39110625 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unkno... | 39110625 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 23.0 | nM | 7.64 | Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) exp... | 32910655 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 23.0 | nM | 7.64 | SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... | - |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 123.0 | nM | 6.91 | Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reductio... | 32910655 |
| KYSE-520 cell line | IC50 | = | 851.0 | nM | 6.07 | Antiproliferative activity against human KYSE-520 cells | 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 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | 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