Compound Detail
CHEMBL549220
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Basic Information
| ChEMBL ID | CHEMBL549220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSUCFIZUNLQZDX-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
19
Publications
0
Known Names
Molecular Properties
290.3
MW (Da)
1.88
ALogP
4
HBA
1
HBD
74.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum K1 CHEMBL612856 | IC50 | 6.43 | 6.31 | 375.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.39 | 6.24 | 404.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CLint | 29.0 | uL min-1 mg-1 | Homo sapiens |
| T1/2 | 0.9833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum K1 | IC50 | = | 375.0 | nM | 6.43 | OSM: Inhibition of Plasmodium falciparum K1 growth. IC50 values determined from ... | - |
| Plasmodium falciparum | IC50 | = | 404.0 | nM | 6.39 | OSM: Inhibition of Plasmodium falciparum 3D7 growth. IC50 values determined from... | - |
| Plasmodium falciparum | IC50 | = | 581.0 | nM | 6.24 | OSM: CSIR assay 3D7: Compounds were tested for inhibition of Plasmodium falcipar... | - |
| Plasmodium falciparum K1 | IC50 | = | 641.0 | nM | 6.19 | OSM: CSIR assay K1: Compounds were tested for inhibition of Plasmodium falciparu... | - |
| Plasmodium falciparum | IC50 | = | 818.0 | nM | 6.09 | OSM: Inhibition of Plasmodium falciparum 3D7 growth using a SYBR green I fluores... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL2113921 | ADMET | 5 |
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| - | 10.6019/CHEMBL2113921 | Plasmodium falciparum | 3 |
| - | 10.6019/CHEMBL2113921 | Plasmodium falciparum K1 | 2 |
| - | 10.6019/CHEMBL3832881 | Cryptococcus neoformans | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| - | 10.6019/CHEMBL3832881 | Candida albicans | 1 |
| - | 10.6019/CHEMBL3832881 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL3832881 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL3832881 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL3832881 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL3832881 | Staphylococcus aureus | 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 |
| - | 10.6019/CHEMBL2113921 | Plasmodium berghei | 1 |
| - | 10.6019/CHEMBL2113921 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| - | 10.6019/CHEMBL2113921 | HEK293 | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine