Compound Detail
CHEMBL4475081
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C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)c[nH]c4n3)CC2)[C@@H]1N
Basic Information
| ChEMBL ID | CHEMBL4475081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJLQMBIPYINRMF-HXPMCKFVSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
4.26
ALogP
5
HBA
2
HBD
80.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.41 | 6.865 | 39.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human ERG by Q-patch assay | 30688462 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi... | 30688462 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 484.0 | nM | 6.32 | Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phos... | 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine