Compound Detail
CHEMBL4290963
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COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(C)CC3)nc2cc1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4290963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOODKMJLNXJPMI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
5.05
ALogP
8
HBA
1
HBD
66.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 82.0 | nM | 7.09 | Antiplasmodial activity against Plasmodium falciparum 3D7 after 3 days by SYBR g... | 29308121 |
| HepG2 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human HepG2 cells after 3 days by CellTiter blue assay | 29308121 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as subs... | 29308121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29308121 | 10.1039/C7MD00052A | Unchecked | 2 |
| 29308121 | 10.1039/C7MD00052A | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 29308121 | 10.1039/C7MD00052A | Plasmodium falciparum | 1 |
| 29308121 | 10.1039/C7MD00052A | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine