Compound Detail
CHEMBL4783407
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O=C(NCCN1CCCC1)c1cc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccc(F)cc12
Basic Information
| ChEMBL ID | CHEMBL4783407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVCQKSSNZFCRGO-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
2.89
ALogP
6
HBA
1
HBD
91.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.4
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.4 | 7.61 | 4.0 | 2 |
| Plasmodium yoelii CHEMBL612889 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Plasmodium berghei CHEMBL612653 | EC50 | 7.82 | 7.82 | 15.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 4.68 | 4.68 | 21000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.9 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium yoelii | EC50 | = | 4.0 | nM | 8.4 | Antiplasmodial activity against Plasmodium yoelli liver stage forms | 27631715 |
| Plasmodium falciparum | EC50 | = | 4.0 | nM | 8.4 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 27631715 |
| Plasmodium berghei | EC50 | = | 15.0 | nM | 7.82 | Antiplasmodial activity against Plasmodium berghei ookinete form assessed as gro... | 27631715 |
| Plasmodium falciparum | EC50 | = | 152.0 | nM | 6.82 | Antiplasmodial activity against late stage (IV/V) Plasmodium falciparum NF54 gam... | 27631715 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human ERG by IonWorks patch-clamp electrophysiology method | 27631715 |
| MRC5 | EC50 | = | 21000.0 | nM | 4.68 | Antiproliferative activity against human MRC5 cells assessed as reduction in cel... | 27631715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27631715 | 10.1021/acs.jmedchem.6b00723 | ADMET | 3 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | Plasmodium falciparum | 2 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | Plasmodium berghei | 1 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | Plasmodium yoelii | 1 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | MRC5 | 1 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | No relevant target | 1 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine