Compound Detail
CHEMBL4869041
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Basic Information
| ChEMBL ID | CHEMBL4869041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZGSFYJXDFRPSR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
352.8
MW (Da)
4.05
ALogP
4
HBA
4
HBD
73.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.6 | 6.355 | 250.0 | 2 |
| Hemozoin CHEMBL613898 | IC50 | 5.15 | 5.15 | 7150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 382.4 | ng.hr.mL-1 | Mus musculus |
| AUC | 64.7 | ng.hr.mL-1 | Mus musculus |
| CL | 151.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 26.0 | nM | Mus musculus |
| F | 5.0 | % | Mus musculus |
| Tmax | 0.7 | hr | Mus musculus |
| Vd | 96.0 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 250.0 | nM | 6.6 | Antimalarial activity against asexual blood stage drug-sensitive Plasmodium falc... | 33844521 |
| Plasmodium falciparum | IC50 | = | 780.0 | nM | 6.11 | Antimalarial activity against asexual blood stage multi drug-resistant Plasmodiu... | 33844521 |
| Hemozoin | IC50 | = | 7150.0 | nM | 5.15 | Inhibition of beta-hematin formation at 20 mM incubated for 5 hrs by NP40 deterg... | 33844521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33844521 | 10.1021/acs.jmedchem.1c00354 | ADMET | 12 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | Plasmodium falciparum | 6 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | Hemozoin | 2 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | Unchecked | 1 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | CHO | 1 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | No relevant target | 1 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine