Compound Detail
CHEMBL4777583
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O=C(Cc1cc[n+]([O-])cc1)N1CC(CNc2ccc(F)cc2)C2(C1)CN(c1cc(F)cc(F)c1)C2
Basic Information
| ChEMBL ID | CHEMBL4777583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CABSYJPJJAFESU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
3.36
ALogP
4
HBA
1
HBD
62.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.5 | hr | Homo sapiens |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 5100.0 | nM | 5.29 | Antiplasmodial activity against multidrug-sensitive Plasmodium falciparum NF54 t... | 33573376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33573376 | 10.1021/acs.jmedchem.1c00034 | ADMET | 6 |
| 33573376 | 10.1021/acs.jmedchem.1c00034 | Plasmodium falciparum | 1 |
| 33573376 | 10.1021/acs.jmedchem.1c00034 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine