Compound Detail
CHEMBL522298
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COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=C/C(=N\O)C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL522298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNURSSSYRMVXBX-BCAOYBLESA-N |
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
443.9
MW (Da)
4.64
ALogP
7
HBA
1
HBD
86.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trichophyton mentagrophytes CHEMBL613162 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.89 | 5.87 | 1290.0 | 2 |
| U2OS CHEMBL615023 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
| Trichophyton rubrum CHEMBL612649 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.75 | hr | Mus musculus |
| T1/2 | 0.95 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trichophyton mentagrophytes | IC50 | = | 300.0 | nM | 6.52 | 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 |
| MDA-MB-231 | IC50 | = | 1290.0 | nM | 5.89 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 27061984 |
| MDA-MB-231 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 48 ... | 22191585 |
| U2OS | IC50 | = | 1610.0 | nM | 5.79 | Cytotoxicity against human U2OS cells assessed as reduction in cell viability af... | 27061984 |
| Trichophyton rubrum | IC50 | = | 7900.0 | nM | 5.1 | Antifungal activity against Trichophyton rubrum IBT 29284 after 7 days by micro ... | 22191585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 22191585 | 10.1021/jm200835c | No relevant target | 1 |
| 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