Compound Detail
CHEMBL1223017
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COc1ccc2[nH]cc(C3(c4c[nH]c5ccc(OC)cc45)C(=O)Nc4ccc(F)cc43)c2c1
Basic Information
| ChEMBL ID | CHEMBL1223017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CESOMIMDWKQMDQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
5.09
ALogP
3
HBA
3
HBD
79.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.44
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | IC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against human DU145 cells after 48 hrs by MTT assay | 20673629 |
| SK-N-SH | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human SK-N-SH cells after 48 hrs by MTT assay | 20673629 |
| A549 | IC50 | = | 10600.0 | nM | 4.97 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 20673629 |
| HepG2 | IC50 | = | 36600.0 | nM | 4.44 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 20673629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20673629 | 10.1016/j.bmcl.2010.06.152 | A549 | 1 |
| 20673629 | 10.1016/j.bmcl.2010.06.152 | SK-N-SH | 1 |
| 20673629 | 10.1016/j.bmcl.2010.06.152 | HepG2 | 1 |
| 20673629 | 10.1016/j.bmcl.2010.06.152 | DU-145 | 1 |
| 20673629 | 10.1016/j.bmcl.2010.06.152 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine