Compound Detail
CHEMBL3794566
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COc1cc(OC(F)F)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=CC(=O)C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL3794566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJFXKBZUDHKKLF-SPSFWMDKSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.9
MW (Da)
4.97
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.93 | 4.93 | 11770.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 4.84 | 4.84 | 14320.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1833 | hr | Mus musculus |
| T1/2 | 0.4333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 11770.0 | nM | 4.93 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 27061984 |
| U2OS | IC50 | = | 14320.0 | nM | 4.84 | Cytotoxicity against human U2OS cells assessed as reduction in cell viability af... | 27061984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27061984 | 10.1016/j.ejmech.2016.03.071 | ADMET | 1 |
| 27061984 | 10.1016/j.ejmech.2016.03.071 | No relevant target | 1 |
| 27061984 | 10.1016/j.ejmech.2016.03.071 | U2OS | 1 |
| 27061984 | 10.1016/j.ejmech.2016.03.071 | MDA-MB-231 | 1 |
| 27061984 | 10.1016/j.ejmech.2016.03.071 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine