Compound Detail
CHEMBL113131
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Basic Information
| ChEMBL ID | CHEMBL113131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJGKDMOMZYYPKU-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
374.3
MW (Da)
2.87
ALogP
7
HBA
0
HBD
100.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BE-NQ CHEMBL614702 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| BE-WT CHEMBL614799 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.45 | 5.39 | 3556.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BE-NQ | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against BE human colon carcinoma cell lines BE-NQ( high NQO1 activi... | 11563930 |
| BE-WT | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against BE human colon carcinoma cell lines BE-WT(No NQO1 activity) | 11563930 |
| MIA PaCa-2 | IC50 | = | 3556.0 | nM | 5.45 | Cytotoxicity against human MIA PaCa2 cells after 72 hrs by MTT assay | 17944451 |
| MIA PaCa-2 | IC50 | = | 4654.0 | nM | 5.33 | Cytotoxicity against human MIA PaCa2 cells after 4 hrs by MTT assay | 17944451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563930 | 10.1021/jm010884c | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 17944451 | 10.1021/jm070396q | MIA PaCa-2 | 2 |
| 11563930 | 10.1021/jm010884c | BE-WT | 1 |
| 11563930 | 10.1021/jm010884c | BE-NQ | 1 |
| 17944451 | 10.1021/jm070396q | NAD(P)H dehydrogenase [quinone] 1 | 1 |
Data from ChEMBL 36 via Core Engine