Compound Detail
CHEMBL3087636
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CN(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3087636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVKJKKLGQJCFQK-GSTLAZBSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
2.49
ALogP
10
HBA
4
HBD
148.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Ki | 4.7 | 4.7 | 20000.0 | 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 | = | 20000.0 | nM | 4.7 | Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine... | 23879463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23879463 | 10.1021/jm4007752 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
Data from ChEMBL 36 via Core Engine