Compound Detail
CHEMBL4789106
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Basic Information
| ChEMBL ID | CHEMBL4789106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFZSVNQUAOVFHI-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
4.08
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.77
Ki 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.77 | 7.49 | 17.0 | 3 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 5.57 | 5.57 | 2670.0 | 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 | = | 17.0 | nM | 7.77 | Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) exp... | 32910655 |
| Tyrosine-protein phosphatase non-receptor type 11 | Ki | = | 22.0 | nM | 7.66 | Reversible inhibition of wild-type human SHP2 using DiFMUP as substrate and meas... | 35063735 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 23.0 | nM | 7.64 | Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP a... | 35063735 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 88.0 | nM | 7.06 | Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reductio... | 32910655 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human ERG by Q-patch assay | 32910655 |
| KYSE-520 cell line | IC50 | = | 2670.0 | nM | 5.57 | Antiproliferative activity against human KYSE-520 cells | 32910655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35063735 | 10.1016/j.ejmech.2022.114106 | Tyrosine-protein phosphatase non-receptor type 11 | 19 |
| 32910655 | 10.1021/acs.jmedchem.0c01170 | No relevant target | 3 |
| 32910655 | 10.1021/acs.jmedchem.0c01170 | Tyrosine-protein phosphatase non-receptor type 11 | 2 |
| 35063735 | 10.1016/j.ejmech.2022.114106 | HeLa | 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 |
| 35063735 | 10.1016/j.ejmech.2022.114106 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 35063735 | 10.1016/j.ejmech.2022.114106 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 35063735 | 10.1016/j.ejmech.2022.114106 | KYSE-70 cell line | 1 |
| 35063735 | 10.1016/j.ejmech.2022.114106 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine