Compound Detail
CHEMBL2336169
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Basic Information
| ChEMBL ID | CHEMBL2336169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAPVRJDACKNXKJ-JXMROGBWSA-N |
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
5.72
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.46 | 6.245 | 347.4 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 389.18 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 187.03 | nM | Rattus norvegicus |
| MRT | 3.89 | hr | Rattus norvegicus |
| T1/2 | 2.32 | hr | Rattus norvegicus |
| Tmax | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 347.36 | nM | 6.46 | Antimalarial activity against schizont stage of chloroquine-sensitive Plasmodium... | 23270565 |
| Plasmodium falciparum | IC50 | = | 935.0 | nM | 6.03 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... | 23270565 |
| Leishmania donovani | IC50 | = | 10700.0 | nM | 4.97 | Antileishmanial activity against intracellular amastigote form of Leishmania don... | 24635539 |
| Unchecked | IC50 | = | 13500.0 | nM | 4.87 | Inhibition of Plasmodium falciparum recombinant Falcipain-2 using Z-LR-AMC as su... | 23270565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23270565 | 10.1021/jm300588j | Rattus norvegicus | 7 |
| 23270565 | 10.1021/jm300588j | Unchecked | 5 |
| 23270565 | 10.1021/jm300588j | Plasmodium yoelii | 4 |
| 23270565 | 10.1021/jm300588j | Plasmodium falciparum | 4 |
| 24635539 | 10.1021/jm401893j | Leishmania donovani | 2 |
| 23270565 | 10.1021/jm300588j | ADMET | 1 |
| 24635539 | 10.1021/jm401893j | Vero | 1 |
| 24635539 | 10.1021/jm401893j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine