Compound Detail
CHEMBL3087637
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCI)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3087637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONAMXAWITMMFKW-OPYVMVOTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
521.3
MW (Da)
-1.43
ALogP
11
HBA
5
HBD
185.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 4.8 | 4.8 | 16000.0 | 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 | = | 16000.0 | nM | 4.8 | 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