Compound Detail
CHEMBL389921
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Basic Information
| ChEMBL ID | CHEMBL389921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IURGIPVDZKDLIX-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1185112 |
| Active Moiety | CHEMBL1185112 |
5
Targets
7
Activities
2
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
3.59
ALogP
3
HBA
0
HBD
32.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
EC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.55 | 8.44 | 2.8 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 6.67 | 6.67 | 214.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.64 | 6.64 | 228.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 716666.67 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 690000.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 10.0 | min | Rattus norvegicus |
| F | 96.3 | % | Rattus norvegicus |
| T1/2 | 0.09667 | hr | Rattus norvegicus |
| T1/2 | 0.9867 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 2.8 | nM | 8.55 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... | 17441706 |
| Plasmodium falciparum | IC50 | = | 3.0 | nM | 8.52 | Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... | 18476684 |
| Plasmodium falciparum | EC50 | = | 4.7 | nM | 8.33 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... | 17441706 |
| Trypanosoma cruzi | IC50 | = | 36.0 | nM | 7.44 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C2C4 | 18476684 |
| Leishmania donovani | IC50 | = | 214.0 | nM | 6.67 | Antileishmanial activity against Leishmania donovani MHOM-ET-67/L82 axenic amast... | 18476684 |
| Trypanosoma brucei rhodesiense | IC50 | = | 228.0 | nM | 6.64 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 | 18476684 |
| L6 | IC50 | = | 6700.0 | nM | 5.17 | Cytotoxicity against rat L6 cells | 18476684 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17441706 | 10.1021/jm070201e | Plasmodium berghei | 12 |
| 17441706 | 10.1021/jm070201e | Mus musculus | 12 |
| 17441706 | 10.1021/jm070201e | Rattus norvegicus | 6 |
| 18476684 | 10.1021/jm8003619 | Unchecked | 4 |
| 17441706 | 10.1021/jm070201e | Plasmodium falciparum | 2 |
| 17441706 | 10.1021/jm070201e | Unchecked | 2 |
| 18476684 | 10.1021/jm8003619 | Plasmodium falciparum | 1 |
| 18476684 | 10.1021/jm8003619 | Trypanosoma cruzi | 1 |
| 18476684 | 10.1021/jm8003619 | Trypanosoma brucei rhodesiense | 1 |
| 18476684 | 10.1021/jm8003619 | Leishmania donovani | 1 |
| 18476684 | 10.1021/jm8003619 | L6 | 1 |
Data from ChEMBL 36 via Core Engine