Compound Detail
CHEMBL517853
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CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(Cl)c(O)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O
Basic Information
| ChEMBL ID | CHEMBL517853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXJVPFOYHLXWJE-LVBRMASUSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
567.1
MW (Da)
4.21
ALogP
8
HBA
5
HBD
160.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 6.41 | 6.41 | 394.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.38 | 6.38 | 422.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.35 | 6.35 | 443.0 | 1 |
| NCI-H596 CHEMBL612256 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 330.0 | nM | 6.48 | Cytotoxicity against human MCF7 cells after 72 hrs | 19231864 |
| SK-OV-3 | IC50 | = | 350.0 | nM | 6.46 | Cytotoxicity against human SKOV3 cells after 72 hrs | 19231864 |
| SK-BR-3 | IC50 | = | 394.0 | nM | 6.41 | Cytotoxicity against human SKBR3 cells after 72 hrs | 19231864 |
| HCT-116 | IC50 | = | 422.0 | nM | 6.38 | Cytotoxicity against human HCT116 cells after 72 hrs | 19231864 |
| NON-PROTEIN TARGET | IC50 | = | 443.0 | nM | 6.35 | Cytotoxicity against NQ01-deficient human MDA468 cells after 72 hrs | 19231864 |
| NCI-H596 | IC50 | = | 710.0 | nM | 6.15 | Cytotoxicity against NQ01-deficient human NCI-H596 cells after 72 hrs | 19231864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19231864 | 10.1021/jm900012a | Heat shock protein HSP 90-alpha | 2 |
| 19231864 | 10.1021/jm900012a | SK-BR-3 | 1 |
| 19231864 | 10.1021/jm900012a | SK-OV-3 | 1 |
| 19231864 | 10.1021/jm900012a | HCT-116 | 1 |
| 19231864 | 10.1021/jm900012a | MCF7 | 1 |
| 19231864 | 10.1021/jm900012a | NON-PROTEIN TARGET | 1 |
| 19231864 | 10.1021/jm900012a | NCI-H596 | 1 |
Data from ChEMBL 36 via Core Engine