Compound Detail
CHEMBL4443956
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Basic Information
| ChEMBL ID | CHEMBL4443956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIDXIFLLPWJJRR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
436.2
MW (Da)
5.69
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Schistosoma mansoni CHEMBL612893 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| CHO CHEMBL613853 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.85 | 5.73 | 1420.0 | 2 |
| Hemozoin CHEMBL613898 | IC50 | 4.23 | 4.23 | 59000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3 | hr | Mus musculus |
| T1/2 | 1.05 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Schistosoma mansoni | IC50 | = | 200.0 | nM | 6.7 | Antischistosomal activity against Schistosoma mansoni incubated for 72 hrs by mi... | 33479649 |
| CHO | IC50 | = | 750.0 | nM | 6.12 | Cytotoxicity against CHO cells after 48 hrs by MTT assay | 30562027 |
| Plasmodium falciparum | IC50 | = | 1420.0 | nM | 5.85 | Antiplasmodial activity against chloroquine-sensitive asexual blood stage of Pla... | 30562027 |
| Plasmodium falciparum | IC50 | = | 2480.0 | nM | 5.61 | Antiplasmodial activity against chloroquine-sensitive final late stage of Plasmo... | 30562027 |
| Hemozoin | IC50 | = | 59000.0 | nM | 4.23 | Inhibition of beta hematin formation after 5 hrs by NP40 detergent-based assay | 30562027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30562027 | 10.1021/acs.jmedchem.8b01769 | ADMET | 4 |
| 30562027 | 10.1021/acs.jmedchem.8b01769 | Plasmodium falciparum | 2 |
| 30562027 | 10.1021/acs.jmedchem.8b01769 | Hemozoin | 1 |
| 30562027 | 10.1021/acs.jmedchem.8b01769 | CHO | 1 |
| 30562027 | 10.1021/acs.jmedchem.8b01769 | Unchecked | 1 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma mansoni | 1 |
Data from ChEMBL 36 via Core Engine