Compound Detail
CHEMBL2164798
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Basic Information
| ChEMBL ID | CHEMBL2164798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFZMINRGVALSIK-CQSZACIVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
4.11
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| KB CHEMBL398 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 28.0 | nM | 7.55 | Cytotoxicity against human A549 cells after 2 hrs by methylene blue staining-bas... | 22823514 |
| NON-PROTEIN TARGET | IC50 | = | 43.0 | nM | 7.37 | Cytotoxicity against human KBVIN cells overexpressing P-gp after 2 hrs by methyl... | 22823514 |
| DU-145 | IC50 | = | 45.0 | nM | 7.35 | Cytotoxicity against human DU145 cells after 2 hrs by methylene blue staining-ba... | 22823514 |
| KB | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human KB cells after 2 hrs by methylene blue staining-based... | 22823514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22823514 | 10.1021/jm3001218 | NON-PROTEIN TARGET | 1 |
| 22823514 | 10.1021/jm3001218 | KB | 1 |
| 22823514 | 10.1021/jm3001218 | DU-145 | 1 |
| 22823514 | 10.1021/jm3001218 | A549 | 1 |
Data from ChEMBL 36 via Core Engine