Compound Detail
CHEMBL564768
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Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL564768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGUVDAILKKOLIO-NRJACJQQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
418.9
MW (Da)
-0.78
ALogP
11
HBA
5
HBD
182.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| DNA (cytosine-5)-methyltransferase 3B CHEMBL6095 | IC50 | 4.24 | 4.24 | 57200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of human recombinant DNMT1 expressed in baculovirus infected high fiv... | 19362833 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 57200.0 | nM | 4.24 | Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high f... | 19362833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19362833 | 10.1016/j.bmcl.2009.03.113 | DNA (cytosine-5)-methyltransferase 3B | 2 |
| 19362833 | 10.1016/j.bmcl.2009.03.113 | DNA (cytosine-5)-methyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine