Compound Detail
CHEMBL4165946
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CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O
Basic Information
| ChEMBL ID | CHEMBL4165946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEGNNUQXHVKSQU-BCIFTYBMSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
760.8
MW (Da)
1.86
ALogP
16
HBA
8
HBD
251.4
PSA (Ų)
0.16
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 29767975 |
| HepG2 | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 29767975 |
| MCF-10A | IC50 | = | 3400.0 | nM | 5.47 | Cytotoxicity against human MCF10A cells after 48 hrs by MTT assay | 29767975 |
| HCT-116 | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay | 29767975 |
| MDA-MB-231 | IC50 | = | 7400.0 | nM | 5.13 | Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay | 29767975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29767975 | 10.1021/acs.jnatprod.8b00212 | MDA-MB-435 | 1 |
| 29767975 | 10.1021/acs.jnatprod.8b00212 | NCI-H460 | 1 |
| 29767975 | 10.1021/acs.jnatprod.8b00212 | MDA-MB-231 | 1 |
| 29767975 | 10.1021/acs.jnatprod.8b00212 | HCT-116 | 1 |
| 29767975 | 10.1021/acs.jnatprod.8b00212 | HepG2 | 1 |
| 29767975 | 10.1021/acs.jnatprod.8b00212 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine