Compound Detail
CHEMBL5188291
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CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@H](n2cc(Br)c3c(N)ncnc32)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5188291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQCKJUKAQJINMK-SZBRSHHCSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
618.6
MW (Da)
3.61
ALogP
9
HBA
5
HBD
150.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 9.52 | 9.52 | 0.3 | 3 |
| Unchecked CHEMBL612545 | IC50 | 8.06 | 8.06 | 8.8 | 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 | = | 0.3 | nM | 9.52 | Inhibition of DOT1L (unknown origin) | 35014841 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | IC50 | = | 0.3 | nM | 9.52 | Inhibition of recombinant DOT1L (unknown origin) using 3H-SAM/chicken erythrocyt... | 35014841 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | IC50 | = | 0.3 | nM | 9.52 | Inhibition of DOT1L (unknown origin) | 38056296 |
| Unchecked | IC50 | = | 8.8 | nM | 8.06 | Inhibition of methylation of H3K79 in human MCF-10A cells by fluorescence assay | 35014841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35014841 | 10.1021/acs.jmedchem.1c01208 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 2 |
| 35014841 | 10.1021/acs.jmedchem.1c01208 | Unchecked | 1 |
| 38056296 | 10.1016/j.ejmech.2023.115982 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
Data from ChEMBL 36 via Core Engine