Compound Detail
CHEMBL461827
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Basic Information
| ChEMBL ID | CHEMBL461827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDZHCLVOVABFGD-QHHAFSJGSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
407.9
MW (Da)
6.15
ALogP
2
HBA
2
HBD
63.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DU-145 CHEMBL613508 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.74 | 5.74 | 1830.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.3 | 5.26 | 5000.0 | 2 |
| KG-1 CHEMBL612264 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | IC50 | = | 1300.0 | nM | 5.89 | Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay | 18759424 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 1830.0 | nM | 5.74 | Inhibition of SHP2 overexpressed in human KG1 cells | 18759424 |
| MDA-MB-231 | IC50 | = | 4000.0 | nM | 5.4 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 18759424 |
| NON-PROTEIN TARGET | IC50 | = | 5000.0 | nM | 5.3 | Antiproliferative activity against human KG1 AML cells after 48 hrs by MTT assay | 18759424 |
| NON-PROTEIN TARGET | IC50 | = | 6000.0 | nM | 5.22 | Antiproliferative activity against human H292 cells after 72 hrs by MTT assay | 18759424 |
| KG-1 | IC50 | = | 9300.0 | nM | 5.03 | Induction of apoptosis in human KG1 cells after 48 hrs by acridine orange staini... | 18759424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18759424 | 10.1021/jm800456k | NON-PROTEIN TARGET | 4 |
| 18759424 | 10.1021/jm800456k | KG-1 | 3 |
| 18759424 | 10.1021/jm800456k | DU-145 | 2 |
| 18759424 | 10.1021/jm800456k | MDA-MB-231 | 2 |
| 18759424 | 10.1021/jm800456k | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 18759424 | 10.1021/jm800456k | Nuclear receptor subfamily 0 group B member 2 | 1 |
Data from ChEMBL 36 via Core Engine