Compound Detail
CHEMBL4082140
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C[C@@H]([C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)N(C1CCC1)C1CC(CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
Basic Information
| ChEMBL ID | CHEMBL4082140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRFHFMVTVFMDMY-YARWPXCMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
588.8
MW (Da)
3.86
ALogP
10
HBA
4
HBD
151.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 5.84 | 5.84 | 1430.0 | 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 | = | 1430.0 | nM | 5.84 | Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) ... | 29050780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29050780 | 10.1016/j.bmcl.2017.10.019 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
Data from ChEMBL 36 via Core Engine