Compound Detail
CHEMBL261834
3-DEOXY-EPO A Enter ChEMBL ID:
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C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1
Basic Information
| ChEMBL ID | CHEMBL261834 |
| Name | 3-DEOXY-EPO A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDQKQYSCUFUHHC-UKMVELPCSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.7
MW (Da)
5.12
ALogP
7
HBA
1
HBD
89.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.23
EC50 1 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.23 | 7.23 | 58.4 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.07 | 7.07 | 84.4 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 58.4 | nM | 7.23 | Antiproliferative activity against human MCF7 cells after 72 hrs by methylene bl... | 18271516 |
| NON-PROTEIN TARGET | IC50 | = | 79.0 | nM | 7.1 | Antiproliferative activity against human PC3M cells after 72 hrs by methylene bl... | 18271516 |
| HCT-116 | IC50 | = | 84.4 | nM | 7.07 | Antiproliferative activity against human HCT116 cells after 72 hrs by methylene ... | 18271516 |
| Unchecked | EC50 | = | 5600.0 | nM | 5.25 | Induction of pig brain alpha-beta-tubulin polymerization | 18271516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18271516 | 10.1021/jm7013452 | MCF7 | 1 |
| 18271516 | 10.1021/jm7013452 | NON-PROTEIN TARGET | 1 |
| 18271516 | 10.1021/jm7013452 | HCT-116 | 1 |
| 18271516 | 10.1021/jm7013452 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine