Compound Detail
CHEMBL545305
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Basic Information
| ChEMBL ID | CHEMBL545305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQQDFEHNIMCRKI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193835 |
| Active Moiety | CHEMBL1193835 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
3.54
ALogP
5
HBA
0
HBD
59.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| N592 CHEMBL613969 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Tumor Cell line CHEMBL613974 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 340.0 | nM | 6.47 | Tested for inhibition against human promyelocytic leukemia cells (HL-60 ) | 8258835 |
| N592 | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human small-cell lung cancer (SCLC) | 8258835 |
| NON-PROTEIN TARGET | IC50 | = | 2600.0 | nM | 5.58 | Cytotoxicity against human SCLC cells resistant to cisplatin (SCLC/CDDP) | 8258835 |
| Tumor Cell line | IC50 | = | 10000.0 | nM | 5.0 | Tested for the inhibition of human cancer cell growth (NCI drug-discovery screen... | 8258835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8258835 | 10.1021/jm00077a016 | HL-60 | 1 |
| 8258835 | 10.1021/jm00077a016 | N592 | 1 |
| 8258835 | 10.1021/jm00077a016 | NON-PROTEIN TARGET | 1 |
| 8258835 | 10.1021/jm00077a016 | Tumor Cell line | 1 |
| 8258835 | 10.1021/jm00077a016 | DNA topoisomerase 2-beta | 1 |
Data from ChEMBL 36 via Core Engine