Compound Detail
CHEMBL461199
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Basic Information
| ChEMBL ID | CHEMBL461199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPCYQAVBCOCHLI-UXBLZVDNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
370.9
MW (Da)
6.03
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.65
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human H292 cells after 72 hrs by MTT assay | 18759424 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of SHP2 overexpressed in human KG1 cells | 18759424 |
| DU-145 | IC50 | = | 8000.0 | nM | 5.1 | Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay | 18759424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18759424 | 10.1021/jm800456k | NON-PROTEIN TARGET | 4 |
| 18759424 | 10.1021/jm800456k | KG-1 | 2 |
| 18759424 | 10.1021/jm800456k | DU-145 | 2 |
| 18759424 | 10.1021/jm800456k | MDA-MB-231 | 2 |
| 18759424 | 10.1021/jm800456k | Nuclear receptor subfamily 0 group B member 2 | 1 |
| 18759424 | 10.1021/jm800456k | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
Data from ChEMBL 36 via Core Engine