Compound Detail
CHEMBL2172426
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CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](C)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(C)SS3
Basic Information
| ChEMBL ID | CHEMBL2172426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVVLIIZIQXDFSP-PNVYSBBASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
664.9
MW (Da)
3.39
ALogP
10
HBA
2
HBD
105.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SUV39H1 CHEMBL1795118 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SUV39H1 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of SUV39H1 | 22975593 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of G9a | 22975593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22975593 | 10.1016/j.ejmech.2012.08.010 | Histone-lysine N-methyltransferase SUV39H1 | 1 |
| 22975593 | 10.1016/j.ejmech.2012.08.010 | Histone-lysine N-methyltransferase EHMT2 | 1 |
Data from ChEMBL 36 via Core Engine