Compound Detail
CHEMBL541365
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)CCC1=O)C[C@]3(C)COC1C[C@H](N)[C@](C)(O)[C@H](C)O1.Cl
Basic Information
| ChEMBL ID | CHEMBL541365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCMANZBNHPQHAR-ZWRXLDCFSA-N |
| Parent Compound | CHEMBL1190684 |
| Active Moiety | CHEMBL1190684 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
794.9
MW (Da)
1.22
ALogP
15
HBA
7
HBD
267.8
PSA (Ų)
0.04
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LXFL 529 CHEMBL614110 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LXFL 529 | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity assessed in the LXFL529 human lung carcinoma using th... | 12459020 |
| NON-PROTEIN TARGET | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity assessed in the RENCA murine renal cell carcinoma usi... | 12459020 |
| MCF7 | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity assessed in the MCF-7 human mamma carcinoma using the... | 12459020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459020 | 10.1021/jm020276c | NON-PROTEIN TARGET | 1 |
| 12459020 | 10.1021/jm020276c | MCF7 | 1 |
| 12459020 | 10.1021/jm020276c | LXFL 529 | 1 |
Data from ChEMBL 36 via Core Engine