Compound Detail
CHEMBL5286868
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Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccnc6C(F)(F)F)n[nH]c5n4)C[C@@H]32)n1
Basic Information
| ChEMBL ID | CHEMBL5286868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWHMOANGTDFWNY-YPENRWOSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
3.55
ALogP
8
HBA
2
HBD
109.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.3 | 5.3 | 5057.0 | 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 | = | 55.0 | nM | 7.26 | Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as... | 37197453 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5057.0 | nM | 5.3 | 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