Compound Detail
CHEMBL383964
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CCOC(=O)N1CO[C@@H]2[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL383964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDEQLAGWXSSXGC-YQFOWSRCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
627.6
MW (Da)
1.50
ALogP
13
HBA
4
HBD
198.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9c2 CHEMBL614576 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
| NCI/ADR-RES CHEMBL613829 | IC50 | 5.3 | 5.3 | 5011.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9c2 | IC50 | = | 1584.89 | nM | 5.8 | Growth inhibition of rat H9c2(2-1) cells by MTT assay after 3 hrs | 17125253 |
| NCI/ADR-RES | IC50 | = | 5011.87 | nM | 5.3 | Growth inhibition of MCF7/Adr cells by crystal violet assay after 3 hrs | 17125253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125253 | 10.1021/jm060597e | MCF7 | 2 |
| 17125253 | 10.1021/jm060597e | NCI/ADR-RES | 2 |
| 17125253 | 10.1021/jm060597e | SK-HEP1 | 2 |
| 17125253 | 10.1021/jm060597e | HepG2 | 2 |
| 17125253 | 10.1021/jm060597e | H9c2 | 1 |
Data from ChEMBL 36 via Core Engine