Compound Detail
CHEMBL1813931
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COc1cc(-c2[nH]c(=O)c3[nH]c4cc(O)c(OC)cc4c3c2-c2ccc(O)c(OC)c2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL1813931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBBWOKCEQQJMJY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
4.49
ALogP
7
HBA
5
HBD
137.0
PSA (Ų)
0.25
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 4.22 | 4.22 | 60800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 60800.0 | nM | 4.22 | Antiproliferative activity against human NCI-H460 cells after 1 hr by coulter co... | 21783369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21783369 | 10.1016/j.bmc.2011.06.056 | DNA topoisomerase 1 | 1 |
| 21783369 | 10.1016/j.bmc.2011.06.056 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine