Compound Detail
CHEMBL4173626
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CCc1ccc(-c2cc(NC3CCN(C(C)C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1
Basic Information
| ChEMBL ID | CHEMBL4173626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USIHDOVZZRFRAY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
6.22
ALogP
7
HBA
1
HBD
63.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 6.55 | 6.55 | 284.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr ... | 29953809 |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 284.0 | nM | 6.55 | Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substr... | 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 |
| 29953809 | 10.1021/acs.jmedchem.7b01926 | No relevant target | 1 |
| 29953809 | 10.1021/acs.jmedchem.7b01926 | Unchecked | 1 |
| 29953809 | 10.1021/acs.jmedchem.7b01926 | MV4-11 | 1 |
| 29953809 | 10.1021/acs.jmedchem.7b01926 | THLE-2 | 1 |
Data from ChEMBL 36 via Core Engine