Compound Detail
CHEMBL3621996
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COc1ccc(/C=C/C(=O)c2ccc(NC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3621996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJMOUQWVLIGKPC-LICLKQGHSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
5.36
ALogP
6
HBA
1
HBD
81.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.0
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | - |
| OVCAR-8 | IC50 | = | 640.0 | nM | 6.19 | Cytotoxicity against human OVCAR8 cells after 72 hrs by MTT assay | - |
| SF-295 | IC50 | = | 1080.0 | nM | 5.97 | Cytotoxicity against human SF295 cells after 72 hrs by MTT assay | - |
| PBMC | IC50 | = | 1330.0 | nM | 5.88 | Cytotoxicity against human PBMC cells after 72 hrs by MTT assay | - |
| HCT-116 | IC50 | = | 1540.0 | nM | 5.81 | Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00371C | PBMC | 3 |
| - | 10.1039/C4MD00371C | HCT-116 | 2 |
| - | 10.1039/C4MD00371C | OVCAR-8 | 2 |
| - | 10.1039/C4MD00371C | HL-60 | 1 |
| - | 10.1039/C4MD00371C | SF-295 | 1 |
| 33158575 | 10.1016/j.ejmech.2020.112962 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine