Compound Detail
CHEMBL598369
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Basic Information
| ChEMBL ID | CHEMBL598369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMTZXCREJMUZHB-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
327.7
MW (Da)
3.85
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.16
EC50 1 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.16 | 6.772 | 70.0 | 5 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL3588732 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.67 | 6.67 | 212.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 70.0 | nM | 7.16 | MMV: Modified 3H-Hyoxanthine uptake assay; 1% O2, 5% CO2 in N2. | - |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 90.0 | nM | 7.05 | Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, tw... | - |
| Plasmodium falciparum | IC50 | = | 112.0 | nM | 6.95 | MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi... | - |
| Plasmodium falciparum | IC50 | = | 169.0 | nM | 6.77 | MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ... | - |
| Plasmodium falciparum | EC50 | = | 212.0 | nM | 6.67 | MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). | - |
| Plasmodium falciparum | IC50 | = | 302.4 | nM | 6.52 | MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... | - |
| Plasmodium falciparum | IC50 | = | 349.0 | nM | 6.46 | MMV: 3H-Hyoxanthine uptake assay; 5% O2, 5% CO2 in N2. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301486 | Unchecked | 8 |
| - | 10.6019/CHEMBL3301472 | Human immunodeficiency virus 1 | 7 |
| - | 10.6019/CHEMBL3301472 | NON-PROTEIN TARGET | 6 |
| 30523084 | 10.1126/science.aat9446 | Unchecked | 6 |
| - | 10.6019/CHEMBL3301550 | Plasmodium falciparum | 4 |
| - | 10.6019/CHEMBL3137381 | Onchocerca lienalis | 4 |
| 30523084 | 10.1126/science.aat9446 | Plasmodium berghei | 4 |
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| - | 10.6019/CHEMBL2363022 | Schistosoma mansoni | 3 |
| - | 10.6019/CHEMBL3301546 | Saccharomyces cerevisiae | 3 |
| - | 10.6019/CHEMBL2094260 | Mycobacterium tuberculosis | 2 |
| 30523084 | 10.1126/science.aat9446 | HepG2-CD81 | 2 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 2 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 2 |
| - | 10.6019/CHEMBL3301451 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL3301458 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 2 |
| - | 10.6019/CHEMBL2448809 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL2028040 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL2028040 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine