Compound Detail
CHEMBL472733
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Basic Information
| ChEMBL ID | CHEMBL472733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLNWRDWGFHZRAQ-WOUKDFQISA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
294.3
MW (Da)
-1.41
ALogP
9
HBA
3
HBD
122.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.05
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Ki | 5.05 | 4.735 | 9000.0 | 2 |
| S-adenosylmethionine decarboxylase proenzyme CHEMBL4181 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| S-adenosylmethionine decarboxylase proenzyme | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 ... | 19209891 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | Ki | = | 9000.0 | nM | 5.05 | Inhibition of DOT1-like Histone H3 Methyltransferase (unknown origin) | 31188592 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | Ki | = | 38000.0 | nM | 4.42 | Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine... | 23879463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19209891 | 10.1021/jm801126a | S-adenosylmethionine decarboxylase proenzyme | 1 |
| 23879463 | 10.1021/jm4007752 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| 31188592 | 10.1021/acs.jmedchem.8b01732 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
Data from ChEMBL 36 via Core Engine