Compound Detail
CHEMBL5187336
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Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1SCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5187336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDGACBUPWCSUAZ-CAFPUMNPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
652.7
MW (Da)
-3.30
ALogP
19
HBA
8
HBD
296.5
PSA (Ų)
0.08
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assesse... | 35324190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35324190 | 10.1021/acs.jmedchem.1c01869 | DNA (cytosine-5)-methyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine