Compound Detail
CHEMBL1813934
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COc1cc(-c2c3n(c(=O)c4c2c2cc(OC)c(O)cc2n4C)COc2cc(O)c(OC)cc2-3)ccc1O
Basic Information
| ChEMBL ID | CHEMBL1813934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTCQMQAQWGPXHS-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
4.32
ALogP
10
HBA
3
HBD
124.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 6.46 | 5.93 | 350.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 350.0 | nM | 6.46 | Antiproliferative activity against human NCI-H460 cells after 72 hrs by coulter ... | 21783369 |
| NCI-H460 | IC50 | = | 4020.0 | nM | 5.4 | 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 | NCI-H460 | 2 |
| 21783369 | 10.1016/j.bmc.2011.06.056 | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine