Compound Detail
CHEMBL463428
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Basic Information
| ChEMBL ID | CHEMBL463428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDJADOZGDKEJNV-UUOKUNOPSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
412.1
MW (Da)
-1.68
ALogP
8
HBA
3
HBD
130.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.96 | 5.382 | 1100.0 | 5 |
| MCF7 CHEMBL387 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| OCI-AML2 CHEMBL2366220 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1100.0 | nM | 5.96 | Antitumor activity against human LOX cells after 3 days by WST1 assay | 19260677 |
| NON-PROTEIN TARGET | IC50 | = | 1300.0 | nM | 5.89 | Antitumor activity against human OCI-My 2 cells after 3 days by WST1 assay | 19260677 |
| NON-PROTEIN TARGET | IC50 | = | 1600.0 | nM | 5.8 | Antitumor activity against human SKW3 cells after 3 days by WST1 assay | 19260677 |
| MCF7 | IC50 | = | 4400.0 | nM | 5.36 | Antitumor activity against human MCF7 cells after 3 days by WST1 assay | 19260677 |
| OCI-AML2 | IC50 | = | 11700.0 | nM | 4.93 | Antitumor activity against human OCI-AML2 cells after 3 days by WST1 assay | 19260677 |
| NON-PROTEIN TARGET | IC50 | = | 15200.0 | nM | 4.82 | Antitumor activity against human OCI-AML1 cells after 3 days by WST1 assay | 19260677 |
| NON-PROTEIN TARGET | IC50 | = | 36200.0 | nM | 4.44 | Antitumor activity against human OCI-LY7 cells after 3 days by WST1 assay | 19260677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19260677 | 10.1021/jm801224t | NON-PROTEIN TARGET | 8 |
| 19260677 | 10.1021/jm801224t | MCF7 | 2 |
| 19260677 | 10.1021/jm801224t | OCI-AML2 | 1 |
| 19260677 | 10.1021/jm801224t | OVCAR-4 | 1 |
| 19260677 | 10.1021/jm801224t | COLO 205 | 1 |
| 19260677 | 10.1021/jm801224t | ADMET | 1 |
| 19260677 | 10.1021/jm801224t | T47D | 1 |
| 19260677 | 10.1021/jm801224t | PC-3 | 1 |
| 19260677 | 10.1021/jm801224t | SNB-19 | 1 |
Data from ChEMBL 36 via Core Engine