Compound Detail
CHEMBL339521
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COC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL339521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKEJLJZYGXPVTQ-BCCFMUKDSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
845.9
MW (Da)
3.72
ALogP
16
HBA
4
HBD
239.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.74
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A121 | IC50 | = | 0.18 | nM | 9.74 | Concentration required to inhibit growth of human tumor A121 (ovarian) cell line... | 8831755 |
| MCF7 | IC50 | = | 0.28 | nM | 9.55 | Concentration required to inhibit growth of human tumor MCF-7 (breast) cell line... | 8831755 |
| A549 | IC50 | = | 0.35 | nM | 9.46 | Concentration required to inhibit growth of human tumor A549 (NSCL) cell line. | 8831755 |
| HT-29 | IC50 | = | 0.44 | nM | 9.36 | Concentration required to inhibit growth of human tumor HT-29 (colon) cell line. | 8831755 |
| MCF7 | IC50 | = | 6.4 | nM | 8.19 | 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