Compound Detail
CHEMBL1779448
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COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@H](C)CCC[C@@H](C)CO)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL1779448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYZQMRZKQBOJLQ-MJYFYNMJSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
859.1
MW (Da)
4.70
ALogP
14
HBA
5
HBD
199.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BGC-823 | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against human BGC823 cells after 72 hrs by MTT assay | 21530251 |
| A2780 | IC50 | = | 6.0 | nM | 8.22 | Cytotoxicity against human A2780 cells after 72 hrs by MTT assay | 21530251 |
| A549 | IC50 | = | 9.3 | nM | 8.03 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 21530251 |
| Bel-7402 | IC50 | = | 23.0 | nM | 7.64 | Cytotoxicity against human Bel7402 cells after 72 hrs by MTT assay | 21530251 |
| HCT-8 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay | 21530251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21530251 | 10.1016/j.bmcl.2011.04.030 | HCT-8 | 1 |
| 21530251 | 10.1016/j.bmcl.2011.04.030 | Bel-7402 | 1 |
| 21530251 | 10.1016/j.bmcl.2011.04.030 | BGC-823 | 1 |
| 21530251 | 10.1016/j.bmcl.2011.04.030 | A2780 | 1 |
| 21530251 | 10.1016/j.bmcl.2011.04.030 | A549 | 1 |
Data from ChEMBL 36 via Core Engine