Compound Detail
CHEMBL5183385
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CC(=O)N1CCN(c2ccc(CN(C(=O)/C=C/c3ccc(C(C)(C)C)cc3)[C@@H](Cc3ccccc3)C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5183385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQZUYCCCNXOADJ-TVNMEPFQSA-N |
2
Targets
7
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
751.0
MW (Da)
6.52
ALogP
6
HBA
0
HBD
91.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 9.52 | 8.7983 | 0.3 | 6 |
| Plasmodium vivax CHEMBL613013 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 100.6 | ng.hr.mL-1 | Mus musculus |
| Cmax | 15.85 | nM | Mus musculus |
| T1/2 | 34.0 | hr | - |
| T1/2 | 34.0 | hr | Mus musculus |
| T1/2 | 7.7 | hr | Plasmodium falciparum |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 0.3 | nM | 9.52 | Antimalarial activity against Plasmodium falciparum K1 | 33131885 |
| Plasmodium falciparum | IC50 | = | 0.3 | nM | 9.52 | Antiplasmodial activity against erythrocytic stage of chloroquine resistant Plas... | 35985254 |
| Plasmodium falciparum | IC50 | = | 0.4 | nM | 9.4 | Antimalarial activity against Plasmodium falciparum NF54 | 33131885 |
| Plasmodium falciparum | IC50 | = | 2.5 | nM | 8.6 | Antiplasmodial activity against Plasmodium falciparum infected in mouse assessed... | 37236020 |
| Plasmodium vivax | IC50 | = | 3.0 | nM | 8.52 | Antiplasmodial activity against Plasmodium vivax infected in mouse assessed as g... | 37236020 |
| Plasmodium falciparum | IC50 | = | 5.89 | nM | 8.23 | Antiplasmodial activity against Plasmodium falciparum mature stage V gametocyte ... | 37236020 |
| Plasmodium falciparum | IC50 | = | 30.0 | nM | 7.52 | Antiplasmodial activity against Plasmodium falciparum assessed as inhibition of ... | 37236020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37236020 | 10.1016/j.bmc.2023.117339 | ADMET | 6 |
| 37236020 | 10.1016/j.bmc.2023.117339 | Plasmodium falciparum | 5 |
| 33131885 | 10.1016/j.ejmech.2020.112955 | Plasmodium falciparum | 3 |
| 33131885 | 10.1016/j.ejmech.2020.112955 | No relevant target | 1 |
| 35985254 | 10.1016/j.ejmech.2022.114653 | Plasmodium falciparum | 1 |
| 37236020 | 10.1016/j.bmc.2023.117339 | Plasmodium berghei | 1 |
| 37236020 | 10.1016/j.bmc.2023.117339 | Plasmodium vivax | 1 |
Data from ChEMBL 36 via Core Engine