Compound Detail
CHEMBL5275625
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NC[C@]1(c2ccccn2)[C@@H]2CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5275625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMABUPYDOZNAOC-YPENRWOSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
3.37
ALogP
8
HBA
2
HBD
106.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Inhibition of ERK phosphorylation in human KYSE520 cells incubated for 2 hrs by ... | 37197453 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 68.0 | nM | 7.17 | Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as... | 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