Compound Detail
CHEMBL2048717
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COc1cc(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL2048717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWYRDMKWYZFZIJ-KLCVWCHLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
2.00
ALogP
7
HBA
3
HBD
139.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human HT-29 cells after 48 hrs by XTT assay | 22727370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22727370 | 10.1016/j.bmc.2012.05.059 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine