Compound Detail
CHEMBL4441282
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Basic Information
| ChEMBL ID | CHEMBL4441282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZFGDXJGWSIYQP-BHBWVORQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
393.1
MW (Da)
-1.38
ALogP
9
HBA
4
HBD
139.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.9 | 4.9 | 12620.0 | 1 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.59 | 4.59 | 25400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human adenosine kinase assessed as reduction in conversion of aden... | 27410258 |
| Trypanosoma cruzi | IC50 | = | 12620.0 | nM | 4.9 | Antitrypanosomal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahue... | 33784107 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of DOT1L (unknown origin) using chicken nucleosome as substrate in pr... | 27485386 |
| Leishmania infantum | IC50 | = | 25400.0 | nM | 4.59 | Antileishmanial activity against amastigote form of Leishmania infantum MHOM/MA(... | 33784107 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33784107 | 10.1021/acs.jmedchem.1c00135 | ADMET | 2 |
| 27410258 | 10.1021/acs.jmedchem.6b00689 | Adenosine kinase | 1 |
| 27485386 | 10.1016/j.bmcl.2016.07.041 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| 33784107 | 10.1021/acs.jmedchem.1c00135 | Trypanosoma cruzi | 1 |
| 33784107 | 10.1021/acs.jmedchem.1c00135 | Unchecked | 1 |
| 33784107 | 10.1021/acs.jmedchem.1c00135 | Leishmania infantum | 1 |
| 33784107 | 10.1021/acs.jmedchem.1c00135 | Peritoneal macrophage | 1 |
Data from ChEMBL 36 via Core Engine