Compound Detail
CHEMBL442068
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Basic Information
| ChEMBL ID | CHEMBL442068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPJJCLOFFCAQDJ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
353.4
MW (Da)
4.48
ALogP
5
HBA
0
HBD
49.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MKN-45 CHEMBL614354 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| TSGH CHEMBL615018 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| KB CHEMBL398 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MKN-45 | IC50 | = | 470.0 | nM | 6.33 | Growth inhibition of human MKN45 cells after 72 hrs by methylene blue dye assay | 17685504 |
| TSGH | IC50 | = | 1100.0 | nM | 5.96 | Growth inhibition of human TSGH cells after 72 hrs by methylene blue dye assay | 17685504 |
| HT-29 | IC50 | = | 1200.0 | nM | 5.92 | Growth inhibition of human HT29 cells after 72 hrs by methylene blue dye assay | 17685504 |
| NON-PROTEIN TARGET | IC50 | = | 1600.0 | nM | 5.8 | Growth inhibition of human KB-vin10 cells after 72 hrs by methylene blue dye ass... | 17685504 |
| NCI-H460 | IC50 | = | 1600.0 | nM | 5.8 | Growth inhibition of human H460 cells after 72 hrs by methylene blue dye assay | 17685504 |
| KB | IC50 | = | 1800.0 | nM | 5.75 | Growth inhibition of human KB cells after 72 hrs by methylene blue dye assay | 17685504 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17685504 | 10.1021/jm070557q | KB | 1 |
| 17685504 | 10.1021/jm070557q | NON-PROTEIN TARGET | 1 |
| 17685504 | 10.1021/jm070557q | NCI-H460 | 1 |
| 17685504 | 10.1021/jm070557q | HT-29 | 1 |
| 17685504 | 10.1021/jm070557q | TSGH | 1 |
| 17685504 | 10.1021/jm070557q | MKN-45 | 1 |
Data from ChEMBL 36 via Core Engine