Compound Detail
CHEMBL491114
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccc(C)cc2)=CC(=O)C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL491114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCARUSSJOULNHH-SHACYNPGSA-N |
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
442.9
MW (Da)
4.69
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trichophyton mentagrophytes CHEMBL613162 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Trichophyton rubrum CHEMBL612649 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.77 | 5.76 | 1700.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.018 | - | Rattus norvegicus |
| Fu | 0.018 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trichophyton mentagrophytes | IC50 | = | 240.0 | nM | 6.62 | Antifungal activity against Trichophyton mentagrophytes IBT 2724 after 7 days by... | 22191585 |
| Unchecked | IC50 | = | 900.0 | nM | 6.05 | Inhibition of centrosomal clustering in human SCC114 cells expressing GFPalpha-t... | 19402668 |
| Trichophyton rubrum | IC50 | = | 1000.0 | nM | 6.0 | Antifungal activity against Trichophyton rubrum IBT 29284 after 7 days by micro ... | 22191585 |
| U2OS | IC50 | = | 1300.0 | nM | 5.89 | Antiproliferative activity against human U2OS cells after 72 hrs by CellTiter-Gl... | 28258034 |
| MDA-MB-231 | IC50 | = | 1700.0 | nM | 5.77 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by CellTi... | 28258034 |
| MDA-MB-231 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 48 ... | 22191585 |
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 |
| 19402668 | 10.1021/jm801517j | Unchecked | 1 |
| 22191585 | 10.1021/jm200835c | Trichophyton mentagrophytes | 1 |
| 22191585 | 10.1021/jm200835c | Trichophyton rubrum | 1 |
| 22191585 | 10.1021/jm200835c | MDA-MB-231 | 1 |
| 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