Compound Detail
CHEMBL214168
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CCCCOC(=O)Nc1ccc(COC(=O)N2CO[C@@H]3[C@H](C)O[C@@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)C[C@@H]32)cc1
Basic Information
| ChEMBL ID | CHEMBL214168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISOROTWJMWACTL-YSVMSYPMSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
804.8
MW (Da)
4.03
ALogP
15
HBA
5
HBD
236.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
| H9c2 CHEMBL614576 | IC50 | 7.2 | 7.2 | 63.1 | 1 |
| SHP77 CHEMBL612569 | IC50 | 7.1 | 7.1 | 79.4 | 1 |
| DU-145 CHEMBL613508 | IC50 | 6.3 | 6.3 | 501.2 | 1 |
| Vero CHEMBL391 | IC50 | 6.1 | 6.1 | 794.3 | 1 |
| NCI/ADR-RES CHEMBL613829 | IC50 | 5.9 | 5.9 | 1258.9 | 1 |
| SK-HEP1 CHEMBL614912 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.1 | 4.1 | 79432.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 19.95 | nM | 7.7 | Growth inhibition of HepG2 cells by crystal violet assay after 24 hrs | 17125253 |
| H9c2 | IC50 | = | 63.1 | nM | 7.2 | Growth inhibition of H9c2(2-1) cells by MTT assay after 24 hrs | 17125253 |
| SHP77 | IC50 | = | 79.43 | nM | 7.1 | Growth inhibition of SHP77 cells by crystal violet assay after 24 hrs | 17125253 |
| DU-145 | IC50 | = | 501.19 | nM | 6.3 | Growth inhibition of DU145 cells by crystal violet assay after 24 hrs | 17125253 |
| Vero | IC50 | = | 794.33 | nM | 6.1 | Cytotoxicity against Vero cells by MTT assay after 24 hrs | 17125253 |
| NCI/ADR-RES | IC50 | = | 1258.93 | nM | 5.9 | Growth inhibition of MCF7/Adr cells by crystal violet assay after 24 hrs | 17125253 |
| SK-HEP1 | IC50 | = | 1584.89 | nM | 5.8 | Growth inhibition of SK-HEP-1 cells by crystal violet assay after 24 hrs | 17125253 |
| MCF7 | IC50 | = | 79432.82 | nM | 4.1 | Growth inhibition of MCF7 cells by crystal violet assay after 24 hrs | 17125253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125253 | 10.1021/jm060597e | MCF7 | 1 |
| 17125253 | 10.1021/jm060597e | NCI/ADR-RES | 1 |
| 17125253 | 10.1021/jm060597e | SHP77 | 1 |
| 17125253 | 10.1021/jm060597e | DU-145 | 1 |
| 17125253 | 10.1021/jm060597e | HepG2 | 1 |
| 17125253 | 10.1021/jm060597e | SK-HEP1 | 1 |
| 17125253 | 10.1021/jm060597e | H9c2 | 1 |
| 17125253 | 10.1021/jm060597e | Vero | 1 |
Data from ChEMBL 36 via Core Engine