Compound Detail
CHEMBL2063048
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Basic Information
| ChEMBL ID | CHEMBL2063048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTIKIXQZBCJTQP-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
194.2
MW (Da)
0.00
ALogP
4
HBA
3
HBD
78.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.56
Ki 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orphan methyltransferase M.SssI CHEMBL4373 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Orphan methyltransferase M.SssI CHEMBL4373 | IC50 | 5.56 | 5.56 | 2730.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orphan methyltransferase M.SssI | Ki | = | 700.0 | nM | 6.16 | Competitive inhibition of Spiroplasma sp. MQ1 SssI methyltransferase using pUC18... | 22854677 |
| Orphan methyltransferase M.SssI | IC50 | = | 2730.0 | nM | 5.56 | Inhibition of Spiroplasma sp. MQ1 SssI methyltransferase-mediated DNA cytosine m... | 22854677 |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of DNMT1 in human HeLa cell nuclear extract assessed as methylated su... | 22854677 |
| HeLa | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of DNA methylation in human HeLa cells assessed as reduction of 5-met... | 22854677 |
| HEK293 | IC50 | = | 75000.0 | nM | 4.12 | Inhibition of DNA methylation in human HEK293 cells assessed as reduction of 5-m... | 22854677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22854677 | 10.1016/j.ejmech.2012.07.024 | DNA (cytosine-5)-methyltransferase 1 | 8 |
| 22854677 | 10.1016/j.ejmech.2012.07.024 | Orphan methyltransferase M.SssI | 2 |
| 22854677 | 10.1016/j.ejmech.2012.07.024 | HeLa | 1 |
| 22854677 | 10.1016/j.ejmech.2012.07.024 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine