Compound Detail
CHEMBL4471006
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Cc1nc(N)ccc1-c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c(=O)c12
Basic Information
| ChEMBL ID | CHEMBL4471006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUROOTMWWUJUGM-YVEFUNNKSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
0.94
ALogP
9
HBA
3
HBD
141.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.43 | 7.4267 | 37.0 | 3 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.18 | 5.18 | 6600.0 | 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 | = | 37.0 | nM | 7.43 | Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi... | 30688462 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 37.0 | nM | 7.43 | Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of... | - |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phos... | 30688462 |
| KYSE-520 cell line | IC50 | = | 660.0 | nM | 6.18 | Antiproliferative activity against human KYSE520 cells after 24 hrs by Celltiter... | 30688462 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of human ERG by Q-patch assay | 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