Compound Detail
CHEMBL2114241
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CC[C@@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3cc4c(cc3nc1-2)OCO4.[Na+]
Basic Information
| ChEMBL ID | CHEMBL2114241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQMQVBDSWGBSTI-BOXHHOBZSA-M |
| Parent Compound | CHEMBL2219791 |
| Active Moiety | CHEMBL2219791 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
1.33
ALogP
8
HBA
3
HBD
131.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 1 | IC50 | = | 840.0 | nM | 6.08 | 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 |
| 8410981 | 10.1021/jm00070a013 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine