Compound Detail
CHEMBL3604377
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Basic Information
| ChEMBL ID | CHEMBL3604377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAQOJIAJTWKSEY-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
10
PK Parameters
8
Publications
0
Known Names
Molecular Properties
436.0
MW (Da)
6.06
ALogP
6
HBA
2
HBD
66.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.0 | 7.705 | 10.0 | 2 |
| CHO CHEMBL613853 | IC50 | 4.98 | 4.98 | 10552.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1020.0 | (umol/L).min | Mus musculus |
| AUC | 454.0 | (umol/L).min | Mus musculus |
| CL | 28.3 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1010.0 | nM | Mus musculus |
| Cmax | 2740.0 | nM | Mus musculus |
| F | 56.0 | % | Mus musculus |
| T1/2 | 10.9 | hr | Mus musculus |
| T1/2 | 10.0 | hr | Mus musculus |
| Tmax | 2.9 | hr | Mus musculus |
| Vd | 24.5 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 10.0 | nM | 8.0 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... | 26264839 |
| Plasmodium falciparum | IC50 | = | 39.0 | nM | 7.41 | Antiplasmodial activity against multidrug-resistant Plasmodium falciparum K1 inf... | 26264839 |
| CHO | IC50 | = | 10552.0 | nM | 4.98 | Cytotoxicity against CHO cells by MTT assay | 26264839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26264839 | 10.1016/j.bmc.2015.07.051 | Mus musculus | 10 |
| 26264839 | 10.1016/j.bmc.2015.07.051 | Plasmodium berghei | 7 |
| 26264839 | 10.1016/j.bmc.2015.07.051 | Plasmodium falciparum | 3 |
| 26264839 | 10.1016/j.bmc.2015.07.051 | No relevant target | 2 |
| 26264839 | 10.1016/j.bmc.2015.07.051 | CHO | 1 |
| 26264839 | 10.1016/j.bmc.2015.07.051 | Unchecked | 1 |
| 26264839 | 10.1016/j.bmc.2015.07.051 | Liver microsome | 1 |
| 26264839 | 10.1016/j.bmc.2015.07.051 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine