Compound Detail
CHEMBL2179717
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COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(=O)CN(C)C)[C@@]21O
Basic Information
| ChEMBL ID | CHEMBL2179717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRTOWHTXLPLLQA-PMUGKQPMSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
585.5
MW (Da)
4.31
ALogP
6
HBA
2
HBD
80.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
| KB CHEMBL398 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 4.8 | nM | 8.32 | Cytotoxicity against human HL60 cells incubated for 72 hrs by MTS assay | 23072299 |
| HCT-116 | IC50 | = | 5.0 | nM | 8.3 | Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay | 23072299 |
| NON-PROTEIN TARGET | IC50 | = | 5.6 | nM | 8.25 | Cytotoxicity against human HL60R cells overexpressing Pgp incubated for 72 hrs b... | 23072299 |
| KB | IC50 | = | 5.8 | nM | 8.24 | 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