Compound Detail
CHEMBL113458
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Basic Information
| ChEMBL ID | CHEMBL113458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWKZOXUTFIGFFY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
3.93
ALogP
6
HBA
0
HBD
74.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BE-WT CHEMBL614799 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BE-WT | IC50 | = | 49000.0 | nM | 4.31 | Cytotoxicity against BE human colon carcinoma cell lines BE-WT(No NQO1 activity) | 11563930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563930 | 10.1021/jm010884c | NAD(P)H dehydrogenase [quinone] 1 | 1 |
| 11563930 | 10.1021/jm010884c | BE-WT | 1 |
| 11563930 | 10.1021/jm010884c | BE-NQ | 1 |
Data from ChEMBL 36 via Core Engine