Compound Detail
CHEMBL3401695
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Basic Information
| ChEMBL ID | CHEMBL3401695 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIJAVYCUPMLPGT-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
451.0
MW (Da)
5.78
ALogP
5
HBA
3
HBD
66.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.3 | 7.9267 | 5.0 | 3 |
| HepG2 CHEMBL395 | IC50 | 5.11 | 5.11 | 7694.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.11 | 5.11 | 7694.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.11 | 5.11 | 7694.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.45 | hr | Homo sapiens |
| T1/2 | 0.1833 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 5.0 | nM | 8.3 | Antimalarial activity against chloroquine-susceptible Plasmodium falciparum afri... | 25801154 |
| Plasmodium falciparum | IC50 | = | 11.0 | nM | 7.96 | Antimalarial activity against multidrug-resistant Plasmodium falciparum thailand... | 25801154 |
| Plasmodium falciparum | IC50 | = | 30.0 | nM | 7.52 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum indoch... | 25801154 |
| RAW264.7 | IC50 | = | 7694.0 | nM | 5.11 | Cytotoxicity against mouse RAW264.7 cells after 48 hrs by MTT assay | 25801154 |
| HepG2 | IC50 | = | 7694.0 | nM | 5.11 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 25801154 |
| PBMC | IC50 | = | 7694.0 | nM | 5.11 | Cytotoxicity against human PBMC cells after 48 hrs by MTT assay | 25801154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25801154 | 10.1016/j.bmc.2015.02.061 | Unchecked | 9 |
| 25801154 | 10.1016/j.bmc.2015.02.061 | Plasmodium falciparum | 3 |
| 25801154 | 10.1016/j.bmc.2015.02.061 | RAW264.7 | 1 |
| 25801154 | 10.1016/j.bmc.2015.02.061 | HepG2 | 1 |
| 25801154 | 10.1016/j.bmc.2015.02.061 | PBMC | 1 |
| 25801154 | 10.1016/j.bmc.2015.02.061 | Liver microsome | 1 |
| 25801154 | 10.1016/j.bmc.2015.02.061 | Liver | 1 |
Data from ChEMBL 36 via Core Engine