Compound Detail
CHEMBL5207556
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CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)N[C@H]4CCCOc5ccccc54)cc32)C(=N)N1
Basic Information
| ChEMBL ID | CHEMBL5207556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTDJSVJRZFOZMC-FCHUYYIVSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
4.47
ALogP
5
HBA
3
HBD
103.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.22
EC50 1 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin X CHEMBL4523390 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 8.55 | 8.55 | 2.8 | 1 |
| Plasmepsin IX CHEMBL5169236 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin X | IC50 | = | 0.6 | nM | 9.22 | Inhibition of Plasmodium falciparum 3D7 HA-glms-tagged PMX using DABCYL-HSFIQEGK... | 36385924 |
| Plasmodium falciparum | EC50 | = | 2.8 | nM | 8.55 | Antimalarial activity against asexual blood stage Plasmodium falciparum infected... | 36385924 |
| Plasmepsin IX | IC50 | = | 68.0 | nM | 7.17 | Inhibition of Plasmodium falciparum 3D7 HA-glms-tagged PMIX using DABCYL-HSFIQEG... | 36385924 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36385924 | 10.1021/acsmedchemlett.2c00355 | Plasmodium falciparum | 1 |
| 36385924 | 10.1021/acsmedchemlett.2c00355 | Plasmepsin X | 1 |
| 36385924 | 10.1021/acsmedchemlett.2c00355 | Plasmepsin IX | 1 |
Data from ChEMBL 36 via Core Engine