Compound Detail
CHEMBL3337987
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COc1cc(CCc2cc(O)c(Cc3c(CCc4cccc(O)c4)cc(O)cc3OC)c(OC)c2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL3337987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JESCIZJNBFYYQC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
5.70
ALogP
7
HBA
4
HBD
108.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.65 | 4.65 | 22330.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.61 | 4.61 | 24840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 22330.0 | nM | 4.65 | Cytotoxicity against human HL60 cells assessed as reduction in cell number | 25316316 |
| MCF7 | IC50 | = | 24840.0 | nM | 4.61 | Cytotoxicity against human MCF7 cells assessed as reduction in cell number | 25316316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25316316 | 10.1016/j.bmcl.2014.09.052 | A549 | 1 |
| 25316316 | 10.1016/j.bmcl.2014.09.052 | SMMC-7721 | 1 |
| 25316316 | 10.1016/j.bmcl.2014.09.052 | NON-PROTEIN TARGET | 1 |
| 25316316 | 10.1016/j.bmcl.2014.09.052 | MCF7 | 1 |
| 25316316 | 10.1016/j.bmcl.2014.09.052 | SW480 | 1 |
Data from ChEMBL 36 via Core Engine