Compound Detail
CHEMBL4093504
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COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(NCc2ccc(C)cc2)=CC(=O)C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL4093504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBIQQZXREUVSBD-SHACYNPGSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.9
MW (Da)
4.26
ALogP
6
HBA
1
HBD
73.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U2OS CHEMBL615023 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.055 | - | Rattus norvegicus |
| Fu | 0.11 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U2OS | IC50 | = | 6900.0 | nM | 5.16 | Antiproliferative activity against human U2OS cells after 72 hrs by CellTiter-Gl... | 28258034 |
| MDA-MB-231 | IC50 | = | 8200.0 | nM | 5.09 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by CellTi... | 28258034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28258034 | 10.1016/j.ejmech.2017.02.055 | Plasma | 4 |
| 28258034 | 10.1016/j.ejmech.2017.02.055 | Liver | 2 |
| 28258034 | 10.1016/j.ejmech.2017.02.055 | MDA-MB-231 | 1 |
| 28258034 | 10.1016/j.ejmech.2017.02.055 | U2OS | 1 |
| 28258034 | 10.1016/j.ejmech.2017.02.055 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine