Compound Detail
CHEMBL4229170
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COc1cc2c(O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
Basic Information
| ChEMBL ID | CHEMBL4229170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USASNXMRANZMNV-VXOZGMPSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
528.5
MW (Da)
1.06
ALogP
12
HBA
4
HBD
162.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 4800.0 | nM | 5.32 | Cytotoxicity against human HT-29 cells measured after 24 to 72 hrs by SRB assay | 29656990 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29656990 | 10.1016/j.bmc.2018.03.033 | HT-29 | 1 |
| 29656990 | 10.1016/j.bmc.2018.03.033 | OVCAR-3 | 1 |
| 29656990 | 10.1016/j.bmc.2018.03.033 | MDA-MB-435 | 1 |
| 29656990 | 10.1016/j.bmc.2018.03.033 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine