Compound Detail
CHEMBL4643806
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COc1ccc(/C=C2\CN(C(=O)C(Cl)Cl)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4643806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWHRXIOCJVMDJU-BEQMOXJMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.4
MW (Da)
4.40
ALogP
6
HBA
0
HBD
74.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| CCD-841CoN CHEMBL4296406 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 110.0 | nM | 6.96 | Cytotoxicity against human HCT116 cells assessed as inhibition of cell growth | 31864797 |
| CCD-841CoN | IC50 | = | 10600.0 | nM | 4.97 | 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 | 1 |
| 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