Compound Detail
CHEMBL4100517
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CC(C)=CC[C@H]1C[C@]23C[C@@H]4CC=C(C)C[C@]4(C)C[C@@]2(O)c2c(oc4cc(O)c(O)cc4c2=O)[C@@](CC=C(C)C)(C3=O)C1(C)C
Basic Information
| ChEMBL ID | CHEMBL4100517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAKFVCWVRORKRS-UCDRNPOXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
600.8
MW (Da)
8.11
ALogP
6
HBA
3
HBD
108.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-251 CHEMBL615022 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-251 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human U251MG cells assessed as reduction in cell viability ... | 28729053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28729053 | 10.1016/j.bmcl.2017.06.073 | U-251 | 1 |
| 28729053 | 10.1016/j.bmcl.2017.06.073 | MDA-MB-231 | 1 |
| 28729053 | 10.1016/j.bmcl.2017.06.073 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine