Compound Detail
CHEMBL545535
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Basic Information
| ChEMBL ID | CHEMBL545535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHPAESNFBYZTJG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1194035 |
| Active Moiety | CHEMBL1194035 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
3.63
ALogP
6
HBA
1
HBD
80.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| Tumor Cell line CHEMBL613974 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| N592 CHEMBL613969 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 98.0 | nM | 7.01 | Tested for inhibition against human promyelocytic leukemia cells (HL-60 ) | 8258835 |
| Tumor Cell line | IC50 | = | 100.0 | nM | 7.0 | Tested for the inhibition of human cancer cell growth (NCI drug-discovery screen... | 8258835 |
| N592 | IC50 | = | 240.0 | nM | 6.62 | Cytotoxicity against human small-cell lung cancer (SCLC) | 8258835 |
| NON-PROTEIN TARGET | IC50 | = | 480.0 | nM | 6.32 | Cytotoxicity against human SCLC cells resistant to cisplatin (SCLC/CDDP) | 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