Compound Detail
CHEMBL563938
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Basic Information
| ChEMBL ID | CHEMBL563938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APAPOJUCRZTCHD-WOUKDFQISA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
-1.28
ALogP
10
HBA
4
HBD
145.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.6
IC50 2 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 4.55 | 4.55 | 28000.0 | 1 |
| DNA (cytosine-5)-methyltransferase 3B CHEMBL6095 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of human recombinant DNMT1 | 19364644 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | Ki | = | 25000.0 | nM | 4.6 | Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) usi... | 22924785 |
| Phenylethanolamine N-methyltransferase | Ki | = | 28000.0 | nM | 4.55 | Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT... | 33147410 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 41000.0 | nM | 4.39 | Inhibition of human recombinant DNMT3b2 | 19364644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33147410 | 10.1021/acs.jmedchem.0c01475 | Unchecked | 5 |
| 17954686 | 10.1128/aac.00480-07 | Trypanosoma brucei brucei | 4 |
| 33147410 | 10.1021/acs.jmedchem.0c01475 | Phenylethanolamine N-methyltransferase | 3 |
| 19364644 | 10.1016/j.bmcl.2009.03.132 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| 19364644 | 10.1016/j.bmcl.2009.03.132 | DNA (cytosine-5)-methyltransferase 3B | 1 |
| 22924785 | 10.1021/jm300917h | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| 33147410 | 10.1021/acs.jmedchem.0c01475 | Alpha-2A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine