Compound Detail
CHEMBL4461581
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COc1ccc(CCN2CCC(Nc3nc(NCc4ccc(F)cc4)nc4cc(OC)c(OC)cc34)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4461581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFJVKNMVYFKSRX-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
5.53
ALogP
8
HBA
2
HBD
80.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.21
EC50 2 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.21 | 7.85 | 6.1 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| HFF CHEMBL614071 | IC50 | 5.49 | 5.49 | 3215.0 | 1 |
| DNA (cytosine-5)-methyltransferase 3A CHEMBL1992 | EC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | EC50 | 4.5 | 4.5 | 31800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 6.1 | nM | 8.21 | Antiplasmodial activity against Plasmodium falciparum Dd2 infected in human eryt... | 30366254 |
| Plasmodium falciparum | IC50 | = | 18.0 | nM | 7.75 | Antiplasmodial activity against asynchronous form of Plasmodium falciparum 3D7 i... | 30366254 |
| Plasmodium falciparum | IC50 | = | 25.8 | nM | 7.59 | Antiplasmodial activity against asynchronous form of Plasmodium falciparum W2 in... | 30366254 |
| Unchecked | IC50 | = | 800.0 | nM | 6.1 | Cytotoxicity against mouse spleen cells | 30366254 |
| HFF | IC50 | = | 3215.0 | nM | 5.49 | Cytotoxicity against HFF | 30366254 |
| DNA (cytosine-5)-methyltransferase 3A | EC50 | = | 5200.0 | nM | 5.28 | Inhibition of recombinant human DNMT3a C-terminal catalytic domain (623 to 908 r... | 30366254 |
| Histone-lysine N-methyltransferase EHMT2 | EC50 | = | 31800.0 | nM | 4.5 | Inhibition of recombinant human N-terminal GST-fused G9a (786 to 1210 residues) ... | 30366254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | 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