Compound Detail
CHEMBL4644904
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(/C=C2\CN(C(=O)C(Cl)Cl)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4644904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFMYHSQEIREYTH-ZEELXFFVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
566.4
MW (Da)
4.42
ALogP
8
HBA
0
HBD
92.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| CCD-841CoN CHEMBL4296406 | IC50 | 4.82 | 4.82 | 15100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 40.0 | nM | 7.4 | Cytotoxicity against human HCT116 cells assessed as inhibition of cell growth | 31864797 |
| CCD-841CoN | IC50 | = | 15100.0 | nM | 4.82 | Cytotoxicity against human CRL1790 cells assessed as inhibition of cell growth | 31864797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31864797 | 10.1016/j.bmcl.2019.126878 | HCT-116 | 2 |
| 31864797 | 10.1016/j.bmcl.2019.126878 | CCD-841CoN | 1 |
| 31864797 | 10.1016/j.bmcl.2019.126878 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine