Compound Detail
CHEMBL4576616
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Basic Information
| ChEMBL ID | CHEMBL4576616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJAUTHLNFQEQPV-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
11
PK Parameters
8
Publications
0
Known Names
Molecular Properties
436.3
MW (Da)
6.02
ALogP
5
HBA
1
HBD
62.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium berghei CHEMBL612653 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.82 | 6.3567 | 150.0 | 3 |
| Schistosoma mansoni CHEMBL612893 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.75 | 4.75 | 17580.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 34722.35 | ng.hr.mL-1 | Mus musculus |
| AUC | 8486.42 | ng.hr.mL-1 | Mus musculus |
| CL | 0.97 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1100.0 | nM | Mus musculus |
| F | 2.0 | % | Mus musculus |
| T1/2 | 2.5 | hr | Mus musculus |
| T1/2 | 2.5 | hr | Homo sapiens |
| T1/2 | 11.4 | hr | Mus musculus |
| T1/2 | 7.86 | hr | Mus musculus |
| Tmax | 5.0 | hr | Mus musculus |
| Vd | 0.9 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium berghei | IC50 | = | 110.0 | nM | 6.96 | Antimalarial activity against liver stage form of luciferase transfected Plasmod... | 30562027 |
| Plasmodium falciparum | IC50 | = | 150.0 | nM | 6.82 | Antiplasmodial activity against chloroquine-resistant asexual blood stage of Pla... | 30562027 |
| Plasmodium falciparum | IC50 | = | 170.0 | nM | 6.77 | Antiplasmodial activity against chloroquine-sensitive asexual blood stage of Pla... | 30562027 |
| Schistosoma mansoni | IC50 | = | 200.0 | nM | 6.7 | Antischistosomal activity against Schistosoma mansoni incubated for 72 hrs by mi... | 33479649 |
| Plasmodium falciparum | IC50 | = | 3320.0 | nM | 5.48 | Antiplasmodial activity against chloroquine-sensitive final late stage of Plasmo... | 30562027 |
| CHO | IC50 | = | 17580.0 | nM | 4.75 | Cytotoxicity against CHO cells after 48 hrs by MTT assay | 30562027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30562027 | 10.1021/acs.jmedchem.8b01769 | ADMET | 14 |
| 30562027 | 10.1021/acs.jmedchem.8b01769 | Plasmodium berghei | 3 |
| 30562027 | 10.1021/acs.jmedchem.8b01769 | Unchecked | 3 |
| 30562027 | 10.1021/acs.jmedchem.8b01769 | Plasmodium falciparum | 3 |
| 30562027 | 10.1021/acs.jmedchem.8b01769 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 3 |
| 30562027 | 10.1021/acs.jmedchem.8b01769 | No relevant target | 2 |
| 30562027 | 10.1021/acs.jmedchem.8b01769 | CHO | 1 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma mansoni | 1 |
Data from ChEMBL 36 via Core Engine