Compound Detail
CHEMBL5275479
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NC[C@]1(c2ccsc2)[C@@H]2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5275479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNHSFUJHEDZYGF-GTQRCTGISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.4
MW (Da)
4.74
ALogP
6
HBA
2
HBD
83.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 | 8.1 | 8.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.96 | 6.96 | 109.0 | 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 | Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as... | 37197453 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of ERK phosphorylation in human KYSE520 cells incubated for 2 hrs by ... | 37197453 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 109.0 | nM | 6.96 | Inhibition of human ERG by fluorescence polarization assay | 37197453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37197453 | 10.1021/acsmedchemlett.3c00059 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 37197453 | 10.1021/acsmedchemlett.3c00059 | Unchecked | 1 |
| 37197453 | 10.1021/acsmedchemlett.3c00059 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine