Compound Detail
CHEMBL459497
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Basic Information
| ChEMBL ID | CHEMBL459497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMDPBRYUGWJNJE-QHHAFSJGSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
410.9
MW (Da)
6.71
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 0 group B member 2 CHEMBL5603 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.68 | 5.68 | 2110.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 0 group B member 2 | IC50 | = | 1000.0 | nM | 6.0 | Displacement of [5,5'-3H2]AHPN from human recombinant GST-SHP by liquid scintill... | 18759424 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 2110.0 | nM | 5.68 | Inhibition of SHP2 overexpressed in human KG1 cells | 18759424 |
| NON-PROTEIN TARGET | IC50 | = | 6000.0 | nM | 5.22 | Antiproliferative activity against human H292 cells after 72 hrs by MTT assay | 18759424 |
| DU-145 | IC50 | = | 16000.0 | nM | 4.8 | Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay | 18759424 |
| MDA-MB-231 | IC50 | = | 67000.0 | nM | 4.17 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 18759424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18759424 | 10.1021/jm800456k | NON-PROTEIN TARGET | 4 |
| 18759424 | 10.1021/jm800456k | Nuclear receptor subfamily 0 group B member 2 | 2 |
| 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 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
Data from ChEMBL 36 via Core Engine