Compound Detail
CHEMBL4166777
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COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(-c4ccccc4)o3)nc2cc1OCCCN1CCCC1
Basic Information
| ChEMBL ID | CHEMBL4166777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYMHIXZCYXVNES-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
6.54
ALogP
7
HBA
1
HBD
63.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 5.57 | 5.57 | 2720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substr... | 29953809 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 2720.0 | nM | 5.57 | Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr ... | 29953809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29953809 | 10.1021/acs.jmedchem.7b01926 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 29953809 | 10.1021/acs.jmedchem.7b01926 | DNA (cytosine-5)-methyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine