Compound Detail
CHEMBL4558658
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Basic Information
| ChEMBL ID | CHEMBL4558658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKSSCIXMPFNZDV-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
5.21
ALogP
8
HBA
2
HBD
97.8
PSA (Ų)
0.45
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.73
EC50 2 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.73 | 7.6067 | 18.5 | 3 |
| HFF CHEMBL614071 | IC50 | 5.14 | 5.14 | 7170.0 | 1 |
| DNA (cytosine-5)-methyltransferase 3A CHEMBL1992 | EC50 | 5.06 | 5.06 | 8700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 18.7 | nM | 7.73 | Antiplasmodial activity against asynchronous form of Plasmodium falciparum 3D7 i... | 30366254 |
| Plasmodium falciparum | IC50 | = | 18.5 | nM | 7.73 | Antiplasmodial activity against Plasmodium falciparum Dd2 infected in human eryt... | 30366254 |
| Plasmodium falciparum | IC50 | = | 43.6 | nM | 7.36 | Antiplasmodial activity against asynchronous form of Plasmodium falciparum W2 in... | 30366254 |
| HFF | IC50 | = | 7170.0 | nM | 5.14 | Cytotoxicity against HFF | 30366254 |
| DNA (cytosine-5)-methyltransferase 3A | EC50 | = | 8700.0 | nM | 5.06 | Inhibition of recombinant human DNMT3a C-terminal catalytic domain (623 to 908 r... | 30366254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30366254 | 10.1016/j.ejmech.2018.10.041 | ADMET | 6 |
| 30366254 | 10.1016/j.ejmech.2018.10.041 | Plasmodium falciparum | 4 |
| 30366254 | 10.1016/j.ejmech.2018.10.041 | Unchecked | 3 |
| 30366254 | 10.1016/j.ejmech.2018.10.041 | Plasmodium berghei | 3 |
| 30366254 | 10.1016/j.ejmech.2018.10.041 | No relevant target | 2 |
| 30366254 | 10.1016/j.ejmech.2018.10.041 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| 30366254 | 10.1016/j.ejmech.2018.10.041 | DNA (cytosine-5)-methyltransferase 3A | 1 |
| 30366254 | 10.1016/j.ejmech.2018.10.041 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 30366254 | 10.1016/j.ejmech.2018.10.041 | HFF | 1 |
Data from ChEMBL 36 via Core Engine