Compound Detail
CHEMBL5190397
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CC(C)N1C(=O)C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)COC12C=CC(=O)C=C2
Basic Information
| ChEMBL ID | CHEMBL5190397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXOSRUUNCVVKGD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
4.54
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ca-Ski CHEMBL1075403 | IC50 | 6.13 | 6.13 | 733.1 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.99 | 5.99 | 1033.0 | 1 |
| N-lysine methyltransferase SMYD2 CHEMBL2169716 | IC50 | 5.62 | 5.62 | 2390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ca-Ski | IC50 | = | 733.1 | nM | 6.13 | Antiproliferative activity against human Ca-Ski cells assessed as inhibition of ... | 34656041 |
| MDA-MB-231 | IC50 | = | 1033.0 | nM | 5.99 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 34656041 |
| N-lysine methyltransferase SMYD2 | IC50 | = | 2390.0 | nM | 5.62 | Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 h... | 34656041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34656041 | 10.1016/j.ejmech.2021.113880 | N-lysine methyltransferase SMYD2 | 2 |
| 34656041 | 10.1016/j.ejmech.2021.113880 | Ca-Ski | 1 |
| 34656041 | 10.1016/j.ejmech.2021.113880 | MDA-MB-231 | 1 |
| 34656041 | 10.1016/j.ejmech.2021.113880 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine