Compound Detail
CHEMBL1956512
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COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccc(C(F)(F)F)cc2)=CC(=O)C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL1956512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUAHXBKVHLJFDM-SPSFWMDKSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
496.9
MW (Da)
5.40
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trichophyton mentagrophytes CHEMBL613162 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Trichophyton rubrum CHEMBL612649 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.48 | 5.32 | 3300.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.022 | - | Rattus norvegicus |
| Fu | 0.029 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trichophyton mentagrophytes | IC50 | = | 150.0 | nM | 6.82 | Antifungal activity against Trichophyton mentagrophytes IBT 2724 after 7 days by... | 22191585 |
| Trichophyton rubrum | IC50 | = | 1500.0 | nM | 5.82 | Antifungal activity against Trichophyton rubrum IBT 29284 after 7 days by micro ... | 22191585 |
| U2OS | IC50 | = | 2600.0 | nM | 5.58 | Antiproliferative activity against human U2OS cells after 72 hrs by CellTiter-Gl... | 28258034 |
| MDA-MB-231 | IC50 | = | 3300.0 | nM | 5.48 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by CellTi... | 28258034 |
| MDA-MB-231 | IC50 | = | 7000.0 | nM | 5.16 | 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 |
| 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