Compound Detail
CHEMBL5274888
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Basic Information
| ChEMBL ID | CHEMBL5274888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVWPXYWXEXZGQS-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
14
PK Parameters
5
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
4.04
ALogP
6
HBA
2
HBD
82.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.26 | 7.005 | 55.0 | 2 |
| CHO CHEMBL613853 | IC50 | 5.45 | 5.45 | 3560.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3690.12 | ng.hr.mL-1 | Mus musculus |
| AUC | 3589.49 | ng.hr.mL-1 | Mus musculus |
| AUC | 37227.22 | ng.hr.mL-1 | Mus musculus |
| CL | 16.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1.0 | mg kg-1 | Mus musculus |
| Cmax | 5900.0 | nM | Mus musculus |
| F | 29.3 | % | Mus musculus |
| F | 61.0 | % | Mus musculus |
| T1/2 | 10.3 | hr | Mus musculus |
| T1/2 | 11.6 | hr | Mus musculus |
| T1/2 | 9.2 | hr | Mus musculus |
| Tmax | 1.5 | hr | Mus musculus |
| Tmax | 3.0 | hr | Mus musculus |
| Vd | 13.6 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 55.0 | nM | 7.26 | Antiplasmodial activity against chloroquine sensitive Plasmodium falciparum NF54... | 36507890 |
| Plasmodium falciparum | IC50 | = | 176.0 | nM | 6.75 | Antiplasmodial activity against multidrug resistant Plasmodium falciparum K1 inc... | 36507890 |
| CHO | IC50 | = | 3560.0 | nM | 5.45 | Cytotoxicity against CHO cells measured after 48 hrs by MTT assay | 36507890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36507890 | 10.1021/acs.jmedchem.2c01516 | ADMET | 15 |
| 36507890 | 10.1021/acs.jmedchem.2c01516 | Plasmodium falciparum | 3 |
| 36507890 | 10.1021/acs.jmedchem.2c01516 | Plasmodium berghei | 2 |
| 36507890 | 10.1021/acs.jmedchem.2c01516 | No relevant target | 1 |
| 36507890 | 10.1021/acs.jmedchem.2c01516 | CHO | 1 |
Data from ChEMBL 36 via Core Engine