Compound Detail
CHEMBL338843
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Basic Information
| ChEMBL ID | CHEMBL338843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJHZRWBKASGXFE-QHCPKHFHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
454.9
MW (Da)
2.59
ALogP
8
HBA
1
HBD
99.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| SK-VLB CHEMBL614927 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 4.0 | nM | 8.4 | Cytotoxicity was determined in vitro in SK-OV-3 cells (ovarian) of human tumor c... | 7853331 |
| SK-VLB | IC50 | = | 8.0 | nM | 8.1 | Cytotoxicity was determined in vitro in SKVLB cells(ovarian with upregulated MDR... | 7853331 |
| DNA topoisomerase 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of topoisomerase I activity was determined in vitro by using the clea... | 7853331 |
| HT-29 | IC50 | = | 13.0 | nM | 7.89 | Cytotoxicity was determined in vitro in HT-29 cells(colon) of human tumor cell l... | 7853331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7853331 | 10.1021/jm00003a001 | DNA topoisomerase 1 | 1 |
| 7853331 | 10.1021/jm00003a001 | HT-29 | 1 |
| 7853331 | 10.1021/jm00003a001 | SK-OV-3 | 1 |
| 7853331 | 10.1021/jm00003a001 | SK-VLB | 1 |
| 7853331 | 10.1021/jm00003a001 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine