Compound Detail
CHEMBL4452417
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C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccncc5)c4c(=O)n3C)CC2)[C@@H]1N
Basic Information
| ChEMBL ID | CHEMBL4452417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJQCIAXBNGUOIB-BLLLJJGKSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
1.05
ALogP
8
HBA
2
HBD
115.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 8.1 | 7.6967 | 8.0 | 3 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 5.9 | 5.9 | 1260.0 | 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 | = | 8.0 | nM | 8.1 | Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi... | 30688462 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 8.0 | nM | 8.1 | Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of... | - |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 129.0 | nM | 6.89 | Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phos... | 30688462 |
| KYSE-520 cell line | IC50 | = | 1260.0 | nM | 5.9 | Antiproliferative activity against human KYSE520 cells after 24 hrs by Celltiter... | 30688462 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30688462 | 10.1021/acs.jmedchem.8b01725 | Tyrosine-protein phosphatase non-receptor type 11 | 2 |
| 30688462 | 10.1021/acs.jmedchem.8b01725 | KYSE-520 cell line | 1 |
| 30688462 | 10.1021/acs.jmedchem.8b01725 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine