Compound Detail
CHEMBL4081752
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CN(CCCNC(=O)CNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1)[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
Basic Information
| ChEMBL ID | CHEMBL4081752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOHAJWPQXSIOKW-XMMPIXPASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
614.1
MW (Da)
4.78
ALogP
7
HBA
4
HBD
123.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 9.82 | 9.82 | 0.1 | 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 | = | 0.15 | nM | 9.82 | Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucl... | 28337327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28337327 | 10.1021/acsmedchemlett.6b00519 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
Data from ChEMBL 36 via Core Engine