Compound Detail
CHEMBL2179339
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COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Cl)cc3)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O
Basic Information
| ChEMBL ID | CHEMBL2179339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLXVFBIEWCLPAN-MCWSDJLFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
438.9
MW (Da)
4.38
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| HL-60 CHEMBL383 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| KB CHEMBL398 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2.4 | nM | 8.62 | Cytotoxicity against human HL60R cells overexpressing Pgp incubated for 72 hrs b... | 23072299 |
| HCT-116 | IC50 | = | 4.6 | nM | 8.34 | Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay | 23072299 |
| HL-60 | IC50 | = | 5.9 | nM | 8.23 | Cytotoxicity against human HL60 cells incubated for 72 hrs by MTS assay | 23072299 |
| KB | IC50 | = | 6.6 | nM | 8.18 | Cytotoxicity against human KB cells incubated for 72 hrs by MTS assay | 23072299 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23072299 | 10.1021/jm301201z | H9c2 | 2 |
| 23072299 | 10.1021/jm301201z | HCT-116 | 1 |
| 23072299 | 10.1021/jm301201z | KB | 1 |
| 23072299 | 10.1021/jm301201z | NON-PROTEIN TARGET | 1 |
| 23072299 | 10.1021/jm301201z | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine