Compound Detail
CHEMBL2058831
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CC(C)[C@@H]1c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)CN
Basic Information
| ChEMBL ID | CHEMBL2058831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOMKGSRZWDCYHI-OAQYLSRUSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
459.9
MW (Da)
4.72
ALogP
5
HBA
2
HBD
76.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.78
IC50 1 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.78 | 6.74 | 168.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 75.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 168.0 | nM | 6.78 | Antimalarial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR gre... | 22524250 |
| Plasmodium falciparum | EC50 | = | 202.0 | nM | 6.7 | Antimalarial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gree... | 22524250 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 13400.0 | nM | 4.87 | Inhibition of human ERG channel expressed in CHO cells by patch clamp assay | 22524250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22524250 | 10.1021/jm300041e | Plasmodium falciparum | 2 |
| 22524250 | 10.1021/jm300041e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22524250 | 10.1021/jm300041e | Salmonella typhimurium | 1 |
| 22524250 | 10.1021/jm300041e | ADMET | 1 |
| 22524250 | 10.1021/jm300041e | Plasma | 1 |
| 22524250 | 10.1021/jm300041e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine