Compound Detail
CHEMBL3249110
13-DEOXYDOXORUBICIN 🧪 Phase II
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🧪 Phase II
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(CCO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL3249110 |
| Name | 13-DEOXYDOXORUBICIN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | RGVRUQHYQSORBY-JIGXQNLBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
2
Known Names
1
Indications
Molecular Properties
529.5
MW (Da)
0.82
ALogP
11
HBA
6
HBD
189.0
PSA (Ų)
0.26
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Neoplasms
Activity Summary
IC50 3 meas. best 6.05
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U2OS | IC50 | = | 891.0 | nM | 6.05 | Cytotoxicity against human U2OS cells incubated for 2 hrs by cell titre blue via... | 37561481 |
| MEL-JUSO | IC50 | = | 1151.0 | nM | 5.94 | Cytotoxicity against human MEL-JUSO cells incubated for 2 hrs by cell titre blue... | 37561481 |
| K562 | IC50 | = | 1788.0 | nM | 5.75 | Cytotoxicity against human K562 cells incubated for 2 hrs by cell titre blue via... | 37561481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 628003 | 10.1021/jm00201a009 | P388 | 9 |
| 37561481 | 10.1021/acs.jmedchem.3c00853 | K562 | 4 |
| 39088428 | 10.1021/acs.jmedchem.4c00614 | ADMET | 3 |
| 628003 | 10.1021/jm00201a009 | L1210 | 2 |
| 628003 | 10.1021/jm00201a009 | Calf thymus DNA | 1 |
| 37561481 | 10.1021/acs.jmedchem.3c00853 | MEL-JUSO | 1 |
| 37561481 | 10.1021/acs.jmedchem.3c00853 | U2OS | 1 |
| 39088428 | 10.1021/acs.jmedchem.4c00614 | K562 | 1 |
Data from ChEMBL 36 via Core Engine