Compound Detail
CHEMBL5205286
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Nc1ncnc2c1c(Br)cn2[C@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5205286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIULHULFPSIBAK-PVYXKRRNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
462.3
MW (Da)
-0.07
ALogP
10
HBA
5
HBD
169.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 7.11 | 7.11 | 77.0 | 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 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of DOT1L (unknown origin) | 35014841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35014841 | 10.1021/acs.jmedchem.1c01208 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
Data from ChEMBL 36 via Core Engine