Compound Detail
CHEMBL4756352
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N[C@@H](C(=O)N1CC(CNc2ccc(F)cc2)C2(C1)CN(c1cc(F)cc(F)c1)C2)c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL4756352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRGNGQPCSCNVFC-IXXGTQFESA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
3.89
ALogP
5
HBA
3
HBD
81.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.85 | 7.47 | 14.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4167 | hr | Homo sapiens |
| T1/2 | 0.7333 | hr | Rattus norvegicus |
| T1/2 | 0.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 14.0 | nM | 7.85 | Antiplasmodial activity against multidrug-sensitive Plasmodium falciparum NF54 t... | 33573376 |
| Plasmodium falciparum | IC50 | = | 82.0 | nM | 7.09 | Antiplasmodial activity against asexual stage (V) Plasmodium falciparum NF54 gam... | 33573376 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human ERG incubated for 4 hrs by fluorescene microplate reader ass... | 33573376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33573376 | 10.1021/acs.jmedchem.1c00034 | Plasmodium falciparum | 10 |
| 33573376 | 10.1021/acs.jmedchem.1c00034 | ADMET | 6 |
| 33573376 | 10.1021/acs.jmedchem.1c00034 | Unchecked | 2 |
| 33573376 | 10.1021/acs.jmedchem.1c00034 | CHO | 1 |
| 33573376 | 10.1021/acs.jmedchem.1c00034 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33573376 | 10.1021/acs.jmedchem.1c00034 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine