Compound Detail
CHEMBL4442335
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1nccc(Sc2c(N)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c2=O)c1Cl
Basic Information
| ChEMBL ID | CHEMBL4442335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMWMMYBAECEPMB-BLLLJJGKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
451.0
MW (Da)
2.20
ALogP
9
HBA
2
HBD
112.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.55 | 7.435 | 28.0 | 2 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 6.66 | 6.66 | 220.0 | 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 | = | 28.0 | nM | 7.55 | Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphory... | 30688459 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 48.0 | nM | 7.32 | Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi... | 30688459 |
| KYSE-520 cell line | IC50 | = | 220.0 | nM | 6.66 | Antiproliferative activity against human KYSE520 cells added 24 hrs after cell p... | 30688459 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30688459 | 10.1021/acs.jmedchem.8b01726 | Tyrosine-protein phosphatase non-receptor type 11 | 2 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | KYSE-520 cell line | 1 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine