Compound Detail
CHEMBL1800836
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Basic Information
| ChEMBL ID | CHEMBL1800836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZKYHEJDIBLOJJ-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
19
PK Parameters
15
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
2.87
ALogP
5
HBA
2
HBD
76.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.85
EC50 2 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.85 | 8.0633 | 1.4 | 3 |
| Plasmodium vivax CHEMBL613013 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.64 | 7.63 | 23.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 411.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 369.98 | ng.hr.mL-1 | Mus musculus |
| AUC | 369.98 | ng.hr.mL-1 | Mus musculus |
| AUC | 411.0 | ng.hr.mL-1 | Mus musculus |
| CL | 188.9 | mL.min-1.kg-1 | Mus musculus |
| CL | 188.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 234.0 | nM | Mus musculus |
| Cmax | 235.0 | nM | Mus musculus |
| F | 15.0 | % | Mus musculus |
| F | 15.0 | % | Mus musculus |
| T1/2 | 2.7 | hr | Mus musculus |
| T1/2 | 4.2 | hr | Mus musculus |
| T1/2 | 4.2 | hr | Mus musculus |
| T1/2 | 2.7 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Homo sapiens |
| Vd | 12.3 | L.kg-1 | Mus musculus |
| Vd | 12.3 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.4 | nM | 8.85 | Antiplasmodial activity against Plasmodium falciparum assessed as reduction in p... | 37236020 |
| Plasmodium vivax | IC50 | = | 1.4 | nM | 8.85 | Antimalarial activity against Plasmodium vivax assessed as reduction in parasite... | 37236020 |
| Plasmodium falciparum | IC50 | = | 20.0 | nM | 7.7 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... | 21644570 |
| Plasmodium falciparum | EC50 | = | 23.0 | nM | 7.64 | Antimalarial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gree... | 22524250 |
| Plasmodium falciparum | IC50 | = | 23.0 | nM | 7.64 | Antimalarial activity against Plasmodium falciparum W2 infected in human erythro... | 21644570 |
| Plasmodium falciparum | EC50 | = | 24.0 | nM | 7.62 | Antimalarial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR gre... | 22524250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21644570 | 10.1021/jm2003359 | Mus musculus | 9 |
| 22524250 | 10.1021/jm300041e | Mus musculus | 9 |
| 21644570 | 10.1021/jm2003359 | ADMET | 4 |
| 21644570 | 10.1021/jm2003359 | Plasmodium falciparum | 2 |
| 21644570 | 10.1021/jm2003359 | Caco-2 | 2 |
| 22524250 | 10.1021/jm300041e | Caco-2 | 2 |
| 22524250 | 10.1021/jm300041e | Liver microsomes | 2 |
| 22524250 | 10.1021/jm300041e | Plasmodium falciparum | 2 |
| 21644570 | 10.1021/jm2003359 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22524250 | 10.1021/jm300041e | ADMET | 1 |
| 22524250 | 10.1021/jm300041e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22524250 | 10.1021/jm300041e | Liver | 1 |
| 37236020 | 10.1016/j.bmc.2023.117339 | Plasmodium falciparum | 1 |
| 37236020 | 10.1016/j.bmc.2023.117339 | Plasmodium vivax | 1 |
| 37236020 | 10.1016/j.bmc.2023.117339 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine