Compound Detail
CHEMBL4097733
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Basic Information
| ChEMBL ID | CHEMBL4097733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKPBHLMDSRZZLF-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
492.3
MW (Da)
6.37
ALogP
5
HBA
2
HBD
65.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.7 | 7.18 | 20.0 | 3 |
| Schistosoma mansoni CHEMBL612893 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| CHO CHEMBL613853 | IC50 | 5.47 | 5.47 | 3390.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2101.26 | ng.hr.mL-1 | Mus musculus |
| AUC | 1296.8 | ng.hr.mL-1 | Mus musculus |
| CL | 21.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 70.0 | nM | Mus musculus |
| F | 15.0 | % | Mus musculus |
| T1/2 | 15.0 | hr | Mus musculus |
| T1/2 | 15.0 | hr | Mus musculus |
| Tmax | 10.0 | hr | Mus musculus |
| Vd | 26.0 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 20.0 | nM | 7.7 | Anti-plasmodial activity against multidrug resistant Plasmodium falciparum K1 by... | 28094524 |
| Plasmodium falciparum | IC50 | = | 20.0 | nM | 7.7 | Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... | 28094524 |
| Schistosoma mansoni | IC50 | = | 200.0 | nM | 6.7 | Antischistosomal activity against adult Schistosoma mansoni measured up to 72 hr... | 33479649 |
| Plasmodium falciparum | IC50 | = | 720.0 | nM | 6.14 | Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... | 28094524 |
| CHO | IC50 | = | 3390.0 | nM | 5.47 | Cytotoxicity against CHO cells after by MTT assay | 28094524 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28094524 | 10.1021/acs.jmedchem.6b01641 | Plasmodium berghei | 12 |
| 28094524 | 10.1021/acs.jmedchem.6b01641 | Mus musculus | 9 |
| 28094524 | 10.1021/acs.jmedchem.6b01641 | Plasmodium falciparum | 5 |
| 28094524 | 10.1021/acs.jmedchem.6b01641 | No relevant target | 2 |
| 28094524 | 10.1021/acs.jmedchem.6b01641 | Liver | 2 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma mansoni | 2 |
| 28094524 | 10.1021/acs.jmedchem.6b01641 | CHO | 1 |
| 28094524 | 10.1021/acs.jmedchem.6b01641 | Unchecked | 1 |
| 28094524 | 10.1021/acs.jmedchem.6b01641 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine