Compound Detail
CHEMBL555257
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O=C(O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NCCc5ccc(-c6ccccc6)cc5)ncnc43)[C@H](O)[C@@H]2O)CN1
Basic Information
| ChEMBL ID | CHEMBL555257 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEFYFVPAOMYINX-OGFANMSHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
2.32
ALogP
11
HBA
5
HBD
154.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 3B CHEMBL6095 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 260.0 | nM | 6.58 | Inhibition of human recombinant DNMT3b2 | 19364644 |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of human recombinant DNMT1 | 19364644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19364644 | 10.1016/j.bmcl.2009.03.132 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| 19364644 | 10.1016/j.bmcl.2009.03.132 | DNA (cytosine-5)-methyltransferase 3B | 1 |
Data from ChEMBL 36 via Core Engine