Compound Detail
CHEMBL5171401
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CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)N[C@H]4CC(C)(C)Oc5ccccc54)cc32)C(=N)N1
Basic Information
| ChEMBL ID | CHEMBL5171401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSZSSSHEMYULPX-FCHUYYIVSA-N |
3
Targets
3
Activities
2
Assay Types
12
PK Parameters
5
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
4.86
ALogP
5
HBA
3
HBD
103.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.52
EC50 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin X CHEMBL4523390 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| Plasmepsin IX CHEMBL5169236 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1022.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 42.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 774.0 | mL.min-1.kg-1 | Mus musculus |
| F | 8.0 | % | Rattus norvegicus |
| F | 38.0 | % | Mus musculus |
| MRT | 3.7 | hr | Rattus norvegicus |
| MRT | 2.5 | hr | Mus musculus |
| Vd | 9.4 | L.kg-1 | Rattus norvegicus |
| Vd | 222.0 | L.kg-1 | Rattus norvegicus |
| Vd | 6.6 | L.kg-1 | Mus musculus |
| Vd | 120.0 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin X | IC50 | = | 0.03 | nM | 10.52 | Inhibition of Plasmodium falciparum 3D7 HA-glms-tagged PMX using DABCYL-HSFIQEGK... | 36385924 |
| Plasmodium falciparum | EC50 | = | 0.4 | nM | 9.4 | Antimalarial activity against asexual blood stage Plasmodium falciparum infected... | 36385924 |
| Plasmepsin IX | IC50 | = | 1.4 | nM | 8.85 | 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 | ADMET | 15 |
| 36385924 | 10.1021/acsmedchemlett.2c00355 | Plasmodium falciparum | 4 |
| 36385924 | 10.1021/acsmedchemlett.2c00355 | No relevant target | 2 |
| 36385924 | 10.1021/acsmedchemlett.2c00355 | Plasmepsin X | 1 |
| 36385924 | 10.1021/acsmedchemlett.2c00355 | Plasmepsin IX | 1 |
Data from ChEMBL 36 via Core Engine