Compound Detail
CHEMBL89290
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CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)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)C12)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL89290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKLZWZQIDOJSKF-ROXBGBNYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
787.9
MW (Da)
2.93
ALogP
14
HBA
5
HBD
224.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.26
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.55 | nM | 9.26 | Cytotoxicity against human breast MCF-7 cancer cell lines | - |
| HT-29 | IC50 | = | 0.63 | nM | 9.2 | Cytotoxicity against human colon HT-29 cell lines | - |
| A549 | IC50 | = | 0.7 | nM | 9.15 | Cytotoxicity against human A549 non small cell lung cell lines | - |
| A121 | IC50 | = | 1.9 | nM | 8.72 | Cytotoxicity against human A121 ovarian cells | - |
| MCF7 | IC50 | = | 12.0 | nM | 7.92 | Cytotoxicity against adriamycin resistant human breast MCF-7 cancer cell lines | - |
| P388 | IC50 | = | 12.2 | nM | 7.91 | In vitro cytotoxicity against murine P388 cell lines | - |
| P388 | IC50 | = | 1590.0 | nM | 5.8 | In vitro cytotoxicity against doxorubicin resistant P388 cell lines | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80298-5 | P388 | 3 |
| - | 10.1016/S0960-894X(01)80298-5 | Mus musculus | 3 |
| - | 10.1016/S0960-894X(01)80298-5 | MCF7 | 2 |
| - | 10.1016/S0960-894X(01)80298-5 | A121 | 1 |
| - | 10.1016/S0960-894X(01)80298-5 | A549 | 1 |
| - | 10.1016/S0960-894X(01)80298-5 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine