Compound Detail
CHEMBL5661857
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CC(C)(C)c1ccc(NC(=O)NCCCNC[C@H]2O[C@@H](n3cc(Br)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL5661857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFVBTQBCRYTKHX-ZDXOVATRSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.5
MW (Da)
2.49
ALogP
9
HBA
6
HBD
159.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.47
IC50 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Kd | 8.47 | 8.47 | 3.4 | 2 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 8.44 | 8.44 | 3.6 | 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 | Kd | = | 3.35 | nM | 8.47 | Binding affinity to recombinant N-terminal DOT1L (1 to 420 residues) (unknown or... | 23250418 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | Kd | = | 3.35 | nM | 8.47 | Binding affinity to recombinant N-terminal DOT1L (1 to 420 residues) (unknown or... | 23250418 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | IC50 | = | 3.6 | nM | 8.44 | Inhibition of recombinant N-terminal DOT1L (1 to 420 residues) (unknown origin) ... | 23250418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23250418 | 10.1038/ncomms2304 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 5 |
| 23250418 | 10.1038/ncomms2304 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine