Compound Detail
CHEMBL1795670
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COc1ccc(-c2cc(-c3c[nH]c4c(OC)c(OC)c(OC)cc34)nc(N)c2C#N)c(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL1795670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HONUGZWCISMSBP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
490.5
MW (Da)
4.40
ALogP
9
HBA
2
HBD
133.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.31
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 4890.0 | nM | 5.31 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 21514012 |
| NCI-H460 | IC50 | = | 7540.0 | nM | 5.12 | Cytotoxicity against human H460 cells after 72 hrs by MTT assay | 21514012 |
| A549 | IC50 | = | 26500.0 | nM | 4.58 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 21514012 |
| SMMC-7721 | IC50 | = | 50970.0 | nM | 4.29 | Cytotoxicity against human SMMC7721 cells after 72 hrs by MTT assay | 21514012 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21514012 | 10.1016/j.ejmech.2011.03.055 | A549 | 1 |
| 21514012 | 10.1016/j.ejmech.2011.03.055 | NCI-H460 | 1 |
| 21514012 | 10.1016/j.ejmech.2011.03.055 | HT-29 | 1 |
| 21514012 | 10.1016/j.ejmech.2011.03.055 | SMMC-7721 | 1 |
Data from ChEMBL 36 via Core Engine