Compound Detail
CHEMBL2030016
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Basic Information
| ChEMBL ID | CHEMBL2030016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGVLPENGSGQOOU-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
443.9
MW (Da)
6.65
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.8 | 6.405 | 16.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.77 | 7.396 | 17.0 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.76 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 3.767 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 16.0 | nM | 7.8 | Inhibition of Plasmodium falciparum recombinant NDH2 expressed in Escherichia co... | 22364416 |
| Plasmodium falciparum | IC50 | = | 17.0 | nM | 7.77 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 | 22364416 |
| Plasmodium falciparum | IC50 | = | 31.0 | nM | 7.51 | Antimalarial activity against blood stage forms of Plasmodium falciparum 3D7 inf... | 22364417 |
| Plasmodium falciparum | IC50 | = | 31.0 | nM | 7.51 | Antimalarial activity against Plasmodium falciparum 3D7 | 35033884 |
| Plasmodium falciparum | IC50 | = | 36.0 | nM | 7.44 | Antimalarial activity against blood stage forms of Plasmodium falciparum 3D7 | 22364416 |
| Plasmodium falciparum | IC50 | = | 178.0 | nM | 6.75 | Antimalarial activity against atoquinone-resistant Plasmodium falciparum TM90C2B | 22364416 |
| Unchecked | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of Plasmodium falciparum cytochrome b-c1 complex using decylubiquinol... | 22364416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22364416 | 10.1021/jm201179h | Unchecked | 3 |
| 22364416 | 10.1021/jm201179h | Plasmodium falciparum | 3 |
| 22364416 | 10.1021/jm201179h | Plasmodium berghei | 3 |
| 22364416 | 10.1021/jm201179h | Liver microsomes | 3 |
| 22364416 | 10.1021/jm201179h | HepG2 | 1 |
| 22364417 | 10.1021/jm201184h | Plasmodium falciparum | 1 |
| 35033884 | 10.1016/j.bmc.2022.116614 | No relevant target | 1 |
| 35033884 | 10.1016/j.bmc.2022.116614 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine