Compound Detail
CHEMBL1232279
NEMORUBICIN 🧪 Phase II
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🧪 Phase II
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCO[C@H](OC)C2)[C@H](O)[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL1232279 |
| Name | NEMORUBICIN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | CTMCWCONSULRHO-UHQPFXKFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
3
Known Names
Molecular Properties
643.6
MW (Da)
0.35
ALogP
14
HBA
5
HBD
201.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| HeLa CHEMBL399 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 2-alpha | IC50 | = | 1.5 | nM | 8.82 | Inhibition of Topo IIalpha (unknown origin) | 37847948 |
| HeLa | IC50 | = | 80.0 | nM | 7.1 | Cytotoxicity against human HeLa cells | 34124673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 20116264 | 10.1016/j.bmc.2010.01.012 | Nucleic Acid | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 34124673 | 10.1039/d0md00428f | HeLa | 1 |
| 37847948 | 10.1016/j.bmc.2023.117486 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine