Compound Detail
CHEMBL384221
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CCCCCOC(=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 | CHEMBL384221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TTYGDXLEPHTYOD-FXZVPUJTSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
669.7
MW (Da)
2.67
ALogP
13
HBA
4
HBD
198.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-HEP1 CHEMBL614912 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
| H9c2 CHEMBL614576 | IC50 | 6.6 | 6.6 | 251.2 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.5 | 6.5 | 316.2 | 1 |
| SHP77 CHEMBL612569 | IC50 | 6.3 | 6.3 | 501.2 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.1 | 6.1 | 794.3 | 1 |
| DU-145 CHEMBL613508 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| NCI/ADR-RES CHEMBL613829 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Vero CHEMBL391 | IC50 | 5.4 | 5.35 | 3981.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-HEP1 | IC50 | = | 199.53 | nM | 6.7 | Growth inhibition of SK-HEP-1 cells by crystal violet assay after 24 hrs | 17125253 |
| H9c2 | IC50 | = | 251.19 | nM | 6.6 | Growth inhibition of H9c2(2-1) cells by MTT assay after 24 hrs | 17125253 |
| HepG2 | IC50 | = | 316.23 | nM | 6.5 | Growth inhibition of HepG2 cells by crystal violet assay after 24 hrs | 17125253 |
| SHP77 | IC50 | = | 501.19 | nM | 6.3 | Growth inhibition of SHP77 cells by crystal violet assay after 24 hrs | 17125253 |
| MCF7 | IC50 | = | 794.33 | nM | 6.1 | Growth inhibition of MCF7 cells by crystal violet assay after 24 hrs | 17125253 |
| NCI/ADR-RES | IC50 | = | 1000.0 | nM | 6.0 | Growth inhibition of MCF7/Adr cells by crystal violet assay after 24 hrs | 17125253 |
| DU-145 | IC50 | = | 1000.0 | nM | 6.0 | Growth inhibition of DU145 cells by crystal violet assay after 24 hrs | 17125253 |
| Vero | IC50 | = | 3981.07 | nM | 5.4 | Cytotoxicity against Vero cells by MTT assay after 3 hrs | 17125253 |
| Vero | IC50 | = | 5011.87 | nM | 5.3 | Cytotoxicity against Vero cells by MTT assay after 24 hrs | 17125253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125253 | 10.1021/jm060597e | SK-HEP1 | 3 |
| 17125253 | 10.1021/jm060597e | MCF7 | 2 |
| 17125253 | 10.1021/jm060597e | HepG2 | 2 |
| 17125253 | 10.1021/jm060597e | Vero | 2 |
| 17125253 | 10.1021/jm060597e | NCI/ADR-RES | 1 |
| 17125253 | 10.1021/jm060597e | H9c2 | 1 |
| 17125253 | 10.1021/jm060597e | SHP77 | 1 |
| 17125253 | 10.1021/jm060597e | DU-145 | 1 |
| 17125253 | 10.1021/jm060597e | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine