Compound Detail
CHEMBL4578698
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C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4ccnc(C5CC5)c4Cl)c(=O)n3C)CC2)[C@@H]1N
Basic Information
| ChEMBL ID | CHEMBL4578698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWQMHMZBTPKAJX-KPZWWZAWSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
477.0
MW (Da)
2.77
ALogP
9
HBA
2
HBD
112.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 8.0 | 7.8733 | 10.0 | 3 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 6.53 | 6.53 | 295.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.01 | 5.01 | 9800.0 | 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 | = | 10.0 | nM | 8.0 | Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphory... | 30688459 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi... | 30688459 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 17.0 | nM | 7.77 | SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... | - |
| KYSE-520 cell line | IC50 | = | 295.0 | nM | 6.53 | Antiproliferative activity against human KYSE520 cells added 24 hrs after cell p... | 30688459 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9800.0 | nM | 5.01 | 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine