Compound Detail
CHEMBL3819011
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O=C1COc2c([C@@H](O)CNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
Basic Information
| ChEMBL ID | CHEMBL3819011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUKIJOMOVGMWEG-VWLOTQADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
593.5
MW (Da)
4.04
ALogP
7
HBA
5
HBD
123.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-lysine methyltransferase SMYD2 CHEMBL2169716 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N-lysine methyltransferase SMYD2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 h... | 34656041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27075367 | 10.1021/acs.jmedchem.5b01890 | N-lysine methyltransferase SMYD2 | 1 |
| 34656041 | 10.1016/j.ejmech.2021.113880 | N-lysine methyltransferase SMYD2 | 1 |
Data from ChEMBL 36 via Core Engine