Compound Detail
CHEMBL5181874
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O=C1C=CC2(C=C1)OCC(Cc1cn(-c3cccc(Cc4ccccc4)c3)nn1)C(=O)N2c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5181874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTEGXLWHPYDRNN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.47
ALogP
6
HBA
0
HBD
77.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.82 | 5.82 | 1530.0 | 1 |
| N-lysine methyltransferase SMYD2 CHEMBL2169716 | IC50 | 5.51 | 5.51 | 3060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 1530.0 | nM | 5.82 | Inhibition of GSK3beta (unknown origin) | 34656041 |
| N-lysine methyltransferase SMYD2 | IC50 | = | 3060.0 | nM | 5.51 | 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 | 1 |
| 34656041 | 10.1016/j.ejmech.2021.113880 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine