Compound Detail
CHEMBL558882
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL558882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSNQPEPVLPDXLJ-NRJACJQQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
510.3
MW (Da)
-0.83
ALogP
11
HBA
5
HBD
182.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of human recombinant DNMT1 expressed in baculovirus infected high fiv... | 19362833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19362833 | 10.1016/j.bmcl.2009.03.113 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| 19362833 | 10.1016/j.bmcl.2009.03.113 | DNA (cytosine-5)-methyltransferase 3B | 1 |
Data from ChEMBL 36 via Core Engine