Compound Detail
CHEMBL4090626
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Basic Information
| ChEMBL ID | CHEMBL4090626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAMNWMALJCLYJA-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
5.12
ALogP
6
HBA
1
HBD
50.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.48
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Glycylpeptide N-tetradecanoyltransferase 1 CHEMBL2593 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.48 | 6.48 | 330.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.4 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 50.0 | nM | 7.3 | Inhibition of Trypanosoma brucei NMT using [3H]-myristoyl-coA/biotinylated CAP5.... | 29125744 |
| Glycylpeptide N-tetradecanoyltransferase 1 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substra... | 29125744 |
| Trypanosoma brucei brucei | EC50 | = | 330.0 | nM | 6.48 | Trypanocidal activity against bloodstream form of Trypanosoma brucei brucei s427... | 29125744 |
| MRC5 | EC50 | = | 2200.0 | nM | 5.66 | CYtotoxicity against human MRC5 cells after 69 hrs by resazurin assay | 29125744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29125744 | 10.1021/acs.jmedchem.7b01255 | Unchecked | 2 |
| 29125744 | 10.1021/acs.jmedchem.7b01255 | Trypanosoma brucei brucei | 1 |
| 29125744 | 10.1021/acs.jmedchem.7b01255 | Glycylpeptide N-tetradecanoyltransferase 1 | 1 |
| 29125744 | 10.1021/acs.jmedchem.7b01255 | MRC5 | 1 |
| 29125744 | 10.1021/acs.jmedchem.7b01255 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine