Compound Detail
CHEMBL1951765
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Basic Information
| ChEMBL ID | CHEMBL1951765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBEMSRLQXXZONA-FHWLQOOXSA-N |
4
Targets
7
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
315.5
MW (Da)
4.41
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.05 | 5.7375 | 900.0 | 4 |
| Plasmodium knowlesi CHEMBL613011 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5641.86 | ng.hr.mL-1 | Mus musculus |
| AUC | 1889.77 | ng.hr.mL-1 | Mus musculus |
| AUC | 4278.72 | ng.hr.mL-1 | Mus musculus |
| AUC | 1217.98 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1115.0 | nM | Mus musculus |
| Cmax | 232.0 | nM | Mus musculus |
| T1/2 | 12.0 | hr | Mus musculus |
| T1/2 | 15.0 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 900.0 | nM | 6.05 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... | 24900369 |
| Plasmodium falciparum | IC50 | = | 1600.0 | nM | 5.8 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... | 24900369 |
| Plasmodium knowlesi | IC50 | = | 1700.0 | nM | 5.77 | Antimalarial activity against Plasmodium knowlesi infected in rhesus monkey RBC ... | 24900369 |
| Plasmodium falciparum | IC50 | = | 1700.0 | nM | 5.77 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... | 24900369 |
| Plasmodium falciparum | IC50 | = | 4700.0 | nM | 5.33 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... | 24900369 |
| PC-3 | IC50 | = | 10500.0 | nM | 4.98 | Cytotoxicity against human PC3 cells after 24 hrs by WST-1 assay | 24900327 |
| LNCaP | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against human LNCAP cells after 24 hrs by WST-1 assay | 24900327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900327 | 10.1021/ml2000164 | Mus musculus | 14 |
| 24900369 | 10.1021/ml2002136 | Plasmodium falciparum | 10 |
| 24900327 | 10.1021/ml2000164 | PC-3 | 2 |
| 24900369 | 10.1021/ml2002136 | ADMET | 2 |
| 24900327 | 10.1021/ml2000164 | LNCaP | 1 |
| 24900369 | 10.1021/ml2002136 | Plasmodium knowlesi | 1 |
Data from ChEMBL 36 via Core Engine