Compound Detail
CHEMBL4210910
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COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OC1CC2(C1)CN(C1CC1)C2
Basic Information
| ChEMBL ID | CHEMBL4210910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DECOEZZMNFELHT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
5.32
ALogP
7
HBA
1
HBD
63.0
PSA (Ų)
0.47
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 6.31 | 6.31 | 494.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 5.49 | 5.49 | 3260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 494.0 | nM | 6.31 | Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substr... | 29890830 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 3260.0 | nM | 5.49 | Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr ... | 29890830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29890830 | 10.1021/acs.jmedchem.7b01925 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 29890830 | 10.1021/acs.jmedchem.7b01925 | DNA (cytosine-5)-methyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine