Compound Detail
CHEMBL4206035
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COc1cc2c(NC3CC4(CCN(C)CC4)C3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
Basic Information
| ChEMBL ID | CHEMBL4206035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDDYBHJZHUMVFR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
5.96
ALogP
7
HBA
1
HBD
63.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr ... | 29890830 |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substr... | 29890830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29890830 | 10.1021/acs.jmedchem.7b01925 | ADMET | 2 |
| 29890830 | 10.1021/acs.jmedchem.7b01925 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 29890830 | 10.1021/acs.jmedchem.7b01925 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 29890830 | 10.1021/acs.jmedchem.7b01925 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| 29890830 | 10.1021/acs.jmedchem.7b01925 | Unchecked | 1 |
| 29890830 | 10.1021/acs.jmedchem.7b01925 | OCI-Ly3 | 1 |
| 29890830 | 10.1021/acs.jmedchem.7b01925 | OCI-Ly10 | 1 |
| 29890830 | 10.1021/acs.jmedchem.7b01925 | THLE-2 | 1 |
| 29890830 | 10.1021/acs.jmedchem.7b01925 | No relevant target | 1 |
| 29890830 | 10.1021/acs.jmedchem.7b01925 | Cytochrome P450 1A2 | 1 |
| 29890830 | 10.1021/acs.jmedchem.7b01925 | Cytochrome P450 2C9 | 1 |
| 29890830 | 10.1021/acs.jmedchem.7b01925 | Cytochrome P450 2C19 | 1 |
| 29890830 | 10.1021/acs.jmedchem.7b01925 | Cytochrome P450 2D6 | 1 |
| 29890830 | 10.1021/acs.jmedchem.7b01925 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine