Compound Detail
CHEMBL596639
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
Basic Information
| ChEMBL ID | CHEMBL596639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGLMINHDDNFQAQ-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
378.5
MW (Da)
3.72
ALogP
6
HBA
1
HBD
59.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.21
EC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.4 | 6.355 | 400.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.21 | 6.01 | 620.0 | 3 |
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | IC50 | 5.84 | 5.84 | 1449.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 400.0 | nM | 6.4 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 485.0 | nM | 6.31 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | IC50 | = | 620.0 | nM | 6.21 | Antimalarial activity: Asexual Blood Stage Plasmodium falciparum 3D7 IC50 (uM) | - |
| Plasmodium falciparum | IC50 | = | 970.0 | nM | 6.01 | Antimalarial activity: Asexual Blood Stage Plasmodium falciparum Dd2 IC50 (uM) | - |
| Histone-lysine N-methyltransferase NSD2 | IC50 | = | 1449.0 | nM | 5.84 | Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated h... | 39230932 |
| Plasmodium falciparum | IC50 | = | 1560.0 | nM | 5.81 | Antimalarial activity: Asexual Blood Stage Plasmodium falciparum W2 IC50 (uM) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Plasmodium falciparum | 4 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 39230932 | 10.1021/acs.jmedchem.4c00639 | Histone-lysine N-methyltransferase EHMT2 | 2 |
| - | 10.6019/CHEMBL4513149 | Candida albicans | 1 |
| 39230932 | 10.1021/acs.jmedchem.4c00639 | Histone-lysine N-methyltransferase NSD2 | 1 |
| - | 10.6019/CHEMBL4513149 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513149 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513149 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513149 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513149 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513149 | Cryptococcus neoformans | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| - | 10.6019/CHEMBL4513101 | Naegleria gruberi | 1 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3832761 | HepG2 | 1 |
| - | 10.6019/CHEMBL3832761 | Plasmodium berghei | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine