Compound Detail
CHEMBL4447768
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C[C@@H]1OCC2(CCN(c3ncc(Sc4cccnc4C(F)(F)F)c(=O)[nH]3)CC2)[C@@H]1N
Basic Information
| ChEMBL ID | CHEMBL4447768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUPNFYMVCDYJQD-SMDDNHRTSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
2.67
ALogP
7
HBA
2
HBD
97.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.51 | 7.125 | 31.0 | 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 | = | 31.0 | nM | 7.51 | Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi... | 30688459 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of wild type SHP2 (unknown origin) | 39066713 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 31.0 | nM | 7.51 | SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... | - |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 1060.0 | nM | 5.97 | Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphory... | 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 39066713 | 10.1021/acs.jmedchem.4c01217 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
Data from ChEMBL 36 via Core Engine