Compound Detail
CHEMBL53034
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Basic Information
| ChEMBL ID | CHEMBL53034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMEXFKHUJAIVFD-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
341.5
MW (Da)
5.03
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.04
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 8.04 | 8.04 | 9.1 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.04 | 8.04 | 9.1 | 1 |
| WEHI CHEMBL612804 | EC50 | 8.04 | 8.04 | 9.1 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.14 | 6.115 | 729.0 | 2 |
| No relevant target CHEMBL2362975 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 9.1 | nM | 8.04 | Concentration required for half-maximal inhibition of CpG-ODN effect on thymidin... | 10406648 |
| WEHI | EC50 | = | 9.12 | nM | 8.04 | Inhibition of CpG-oligodeoxynucleotides-induced immunostimulation in mouse WEHI ... | 17049254 |
| Unchecked | EC50 | = | 9.1 | nM | 8.04 | Antagonist activity at mouse CpG-oligonucleotide in mouse WEHI-231 cells assesse... | 34107682 |
| Plasmodium falciparum | IC50 | = | 79.0 | nM | 7.1 | Antimalarial activity against CQ-sensitive Plasmodium falciparum NF54 assessed a... | 25573118 |
| Plasmodium falciparum | EC50 | = | 729.0 | nM | 6.14 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 810.0 | nM | 6.09 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| No relevant target | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of beta-hematin formation | 25573118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 8831763 | 10.1021/jm9603734 | No relevant target | 2 |
| 8831763 | 10.1021/jm9603734 | Nucleic Acid | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 34107682 | 10.1021/acs.jmedchem.1c00300 | Unchecked | 1 |
| 25573118 | 10.1016/j.bmc.2014.12.020 | No relevant target | 1 |
| 25573118 | 10.1016/j.bmc.2014.12.020 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
| 10406648 | 10.1016/s0960-894x(99)00291-7 | NON-PROTEIN TARGET | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| 17049254 | 10.1016/j.bmc.2006.09.059 | WEHI | 1 |
| 10406648 | 10.1016/s0960-894x(99)00291-7 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine