Compound Detail
CHEMBL4527662
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)nc2cc1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4527662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZRXGLHZKIBNCX-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
614.8
MW (Da)
6.62
ALogP
8
HBA
1
HBD
66.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.47
EC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.47 | 7.32 | 34.0 | 3 |
| DNA (cytosine-5)-methyltransferase 3A CHEMBL1992 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
| HFF CHEMBL614071 | IC50 | 5.25 | 5.25 | 5629.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 34.0 | nM | 7.47 | Antiplasmodial activity against asynchronous form of Plasmodium falciparum 3D7 i... | 30366254 |
| Plasmodium falciparum | IC50 | = | 39.9 | nM | 7.4 | Antiplasmodial activity against asynchronous form of Plasmodium falciparum W2 in... | 30366254 |
| Plasmodium falciparum | IC50 | = | 81.3 | nM | 7.09 | Antiplasmodial activity against Plasmodium falciparum Dd2 infected in human eryt... | 30366254 |
| DNA (cytosine-5)-methyltransferase 3A | EC50 | = | 1600.0 | nM | 5.8 | Inhibition of recombinant human DNMT3a C-terminal catalytic domain (623 to 908 r... | 30366254 |
| HFF | IC50 | = | 5629.0 | nM | 5.25 | Cytotoxicity against HFF | 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 | 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 |
| 30366254 | 10.1016/j.ejmech.2018.10.041 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine