Compound Detail
CHEMBL4558879
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O=C1c2c(c3c4cccc(O)c4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NC(CO)CO
Basic Information
| ChEMBL ID | CHEMBL4558879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCRUJJZDHHVZTG-FIVAAQFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
608.6
MW (Da)
-0.73
ALogP
13
HBA
10
HBD
241.2
PSA (Ų)
0.11
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 1 CHEMBL1781 | EC50 | 6.24 | 6.24 | 580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 1 | EC50 | = | 580.0 | nM | 6.24 | Inhibition of topoisomerase-1 (unknown origin) using pBR 322 DNA as substrate | 27687971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27687971 | 10.1016/j.bmc.2016.09.045 | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine