Compound Detail
CHEMBL3126652
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Basic Information
| ChEMBL ID | CHEMBL3126652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQIGTSYWJONWMK-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
3.79
ALogP
9
HBA
5
HBD
156.8
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.65 | 4.91 | 2230.0 | 2 |
| DNMT3A2/3L complex CHEMBL3137291 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 2230.0 | nM | 5.65 | Inhibition of human N-terminal 600 residues-deleted DNMT1 using poly(dI-dC) as s... | 24387159 |
| DNMT3A2/3L complex | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of human DNMT3A2/3L using unmethylated DNA as substrate in presence o... | 24387159 |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 68000.0 | nM | 4.17 | Inhibition of human N-terminal 600 residues-deleted DNMT1 using hemimethylated (... | 24387159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24387159 | 10.1021/jm4012627 | DNA (cytosine-5)-methyltransferase 1 | 4 |
| 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 | DNMT3A2/3L complex | 1 |
Data from ChEMBL 36 via Core Engine