Compound Detail
CHEMBL3126645
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Basic Information
| ChEMBL ID | CHEMBL3126645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYBFHWMXJBZNBI-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
5.65
ALogP
7
HBA
4
HBD
117.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.39 | 5.39 | 4110.0 | 1 |
| DNMT3A2/3L complex CHEMBL3137291 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| Histone-lysine N-methyltransferase EHMT1 CHEMBL6031 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 4110.0 | nM | 5.39 | Inhibition of human N-terminal 600 residues-deleted DNMT1 using poly(dI-dC) as s... | 24387159 |
| DNMT3A2/3L complex | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of human DNMT3A2/3L using unmethylated DNA as substrate in presence o... | 24387159 |
| Histone-lysine N-methyltransferase EHMT1 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human GLP (734 to 1235) using histone as substrate preincubated fo... | 24387159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24387159 | 10.1021/jm4012627 | Unchecked | 2 |
| 24387159 | 10.1021/jm4012627 | DNA (cytosine-5)-methyltransferase 1 | 2 |
| 24387159 | 10.1021/jm4012627 | MDA-MB-231 | 1 |
| 24387159 | 10.1021/jm4012627 | PC-3 | 1 |
| 24387159 | 10.1021/jm4012627 | Raji | 1 |
| 24387159 | 10.1021/jm4012627 | NON-PROTEIN TARGET | 1 |
| 24387159 | 10.1021/jm4012627 | PBMC | 1 |
| 24387159 | 10.1021/jm4012627 | Histone-lysine N-methyltransferase EHMT1 | 1 |
| 24387159 | 10.1021/jm4012627 | Protein arginine N-methyltransferase 1 | 1 |
| 24387159 | 10.1021/jm4012627 | DNMT3A2/3L complex | 1 |
Data from ChEMBL 36 via Core Engine