Compound Detail
CHEMBL383475
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Basic Information
| ChEMBL ID | CHEMBL383475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPTXLHAHLXOAKV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
334.3
MW (Da)
2.46
ALogP
3
HBA
2
HBD
90.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orphan methyltransferase M.SssI CHEMBL4373 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orphan methyltransferase M.SssI | IC50 | = | 600.0 | nM | 6.22 | Inhibition of recombinant CpG methylase M.SssI | 16420053 |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory activity against DNA methyl transferase in leukemic NALM6 cells | 16420053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4513161 | Pseudomonas aeruginosa | 2 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513161 | HEK293 | 1 |
| - | 10.6019/CHEMBL4513161 | Erythrocyte | 1 |
| - | 10.6019/CHEMBL4513161 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513161 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513161 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513161 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513161 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513161 | Candida albicans | 1 |
| 16420053 | 10.1021/jm050844z | DNA (cytosine-5)-methyltransferase 1 | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| 20006515 | 10.1016/j.bmc.2009.11.050 | DNA (cytosine-5)-methyltransferase 3B | 1 |
| 20006515 | 10.1016/j.bmc.2009.11.050 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| 16420053 | 10.1021/jm050844z | Orphan methyltransferase M.SssI | 1 |
Data from ChEMBL 36 via Core Engine