Compound Detail
CHEMBL419616
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CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)NC3CCCCC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL419616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEOGZWMXQKYRLJ-FPVCOEBPSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
913.1
MW (Da)
5.00
ALogP
15
HBA
5
HBD
242.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.8
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 1.6 | nM | 8.8 | Concentration required to inhibit growth of human tumor MCF-7 (breast) cell line... | 8831755 |
| A549 | IC50 | = | 3.7 | nM | 8.43 | Concentration required to inhibit growth of human tumor A549 (NSCL) cell line. | 8831755 |
| A121 | IC50 | = | 5.0 | nM | 8.3 | Concentration required to inhibit growth of human tumor A121 (ovarian) cell line... | 8831755 |
| HT-29 | IC50 | = | 5.0 | nM | 8.3 | Concentration required to inhibit growth of human tumor HT-29 (colon) cell line. | 8831755 |
| MCF7 | IC50 | = | 33.0 | nM | 7.48 | Concentration required to inhibit growth of human tumor MFC7-R (breast) cell lin... | 8831755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8831755 | 10.1021/jm9604080 | MCF7 | 2 |
| 8831755 | 10.1021/jm9604080 | A121 | 1 |
| 8831755 | 10.1021/jm9604080 | A549 | 1 |
| 8831755 | 10.1021/jm9604080 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine