Compound Detail
CHEMBL560768
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O[C@@H]1[C@H](O)[C@@H](CS[C@H]2CCNC2)O[C@H]1n1cnc2c(NCCc3ccc(-c4ccccc4)cc3)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL560768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEYTZFNTFJDEFK-UXSDZZPMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
567.1
MW (Da)
3.52
ALogP
10
HBA
4
HBD
117.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| DNA (cytosine-5)-methyltransferase 3B CHEMBL6095 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human recombinant DNMT1 | 19364644 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of human recombinant DNMT3b2 | 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