Compound Detail
CHEMBL2057225
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Basic Information
| ChEMBL ID | CHEMBL2057225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROGAYXJGTZEBOA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
11
PK Parameters
9
Publications
0
Known Names
Molecular Properties
429.4
MW (Da)
3.75
ALogP
5
HBA
2
HBD
76.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.4 | 8.35 | 4.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9044.22 | ng.hr.mL-1 | Mus musculus |
| AUC | 3032.78 | ng.hr.mL-1 | Mus musculus |
| AUC | 157.61 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 27.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1723.0 | nM | Mus musculus |
| Cmax | 96.66 | nM | Rattus norvegicus |
| F | 75.0 | % | Mus musculus |
| T1/2 | 5.21 | hr | Mus musculus |
| T1/2 | 5.5 | hr | Mus musculus |
| Tmax | 3.0 | hr | Mus musculus |
| Vd | 7.5 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 4.0 | nM | 8.4 | Antimalarial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR gre... | 22524250 |
| Plasmodium falciparum | EC50 | = | 5.0 | nM | 8.3 | Antimalarial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gree... | 22524250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22524250 | 10.1021/jm300041e | Mus musculus | 9 |
| 22524250 | 10.1021/jm300041e | Plasmodium berghei | 6 |
| 22524250 | 10.1021/jm300041e | Rattus norvegicus | 3 |
| 22524250 | 10.1021/jm300041e | Caco-2 | 2 |
| 22524250 | 10.1021/jm300041e | Liver microsomes | 2 |
| 22524250 | 10.1021/jm300041e | Plasmodium falciparum | 2 |
| 22524250 | 10.1021/jm300041e | ADMET | 1 |
| 22524250 | 10.1021/jm300041e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22524250 | 10.1021/jm300041e | Liver | 1 |
Data from ChEMBL 36 via Core Engine