Compound Detail
CHEMBL2170976
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCCCNC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2170976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNINIIPJKGGTGN-WVSUBDOOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
-0.07
ALogP
11
HBA
5
HBD
169.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Ki | 4.34 | 4.34 | 46000.0 | 2 |
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 | = | 46000.0 | nM | 4.34 | Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) usi... | 22924785 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | Ki | = | 46000.0 | nM | 4.34 | Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine... | 23879463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22924785 | 10.1021/jm300917h | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| 23879463 | 10.1021/jm4007752 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
Data from ChEMBL 36 via Core Engine