Compound Detail
CHEMBL2171182
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N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2171182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCMRXADLVDEDPG-SWQDORGXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
0.59
ALogP
11
HBA
5
HBD
168.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | Ki | = | 1100.0 | nM | 5.96 | Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) usi... | 22924785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22924785 | 10.1021/jm300917h | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| 25746813 | 10.1016/j.bmcl.2015.02.017 | Histone-lysine N-methyltransferase EZH2 | 1 |
Data from ChEMBL 36 via Core Engine