Compound Detail
CHEMBL5661898
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Cc1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5661898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQTSVJQPAVOUSL-ZDXOVATRSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
1.26
ALogP
10
HBA
5
HBD
163.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.57
IC50 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Kd | 7.57 | 7.57 | 26.9 | 2 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 7.39 | 7.39 | 40.3 | 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 | = | 26.9 | nM | 7.57 | Binding affinity to recombinant N-terminal DOT1L (1 to 420 residues) (unknown or... | 23250418 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | Kd | = | 26.9 | nM | 7.57 | Binding affinity to recombinant N-terminal DOT1L (1 to 420 residues) (unknown or... | 23250418 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | IC50 | = | 40.3 | nM | 7.39 | 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