Compound Detail
CHEMBL330072
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CCC(O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3c(N)c4c(cc3nc1-2)OCO4.[Na+]
Basic Information
| ChEMBL ID | CHEMBL330072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCQWLIIGGNGFFX-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1206963 |
| Active Moiety | CHEMBL1206963 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
425.4
MW (Da)
0.91
ALogP
9
HBA
4
HBD
157.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 1 | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells | 8410981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410981 | 10.1021/jm00070a013 | Mus musculus | 2 |
| 8410981 | 10.1021/jm00070a013 | DNA topoisomerase 1 | 1 |
| 8410981 | 10.1021/jm00070a013 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine