Compound Detail
CHEMBL4948220
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CC1=CC(=[N+](CCO)CCO)C=C/C1=C(\c1ccc(N(CCO)CCO)cc1C)c1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL4948220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXYIRTFZUOLTSM-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.1
MW (Da)
3.20
ALogP
5
HBA
4
HBD
87.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.06 | 6.5075 | 87.1 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 87.1 | nM | 7.06 | Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h | - |
| Plasmodium falciparum | IC50 | = | 87.1 | nM | 7.06 | Hit confirmation in dose-response curve in Dd2 pLDH assay, at 72h | - |
| Plasmodium falciparum | IC50 | = | 166.0 | nM | 6.78 | Hit confirmation in dose-response curve in NF54 pLDH assay, at 72h | - |
| Plasmodium falciparum | IC50 | = | 7410.0 | nM | 5.13 | Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 12h | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4888484 | Plasmodium falciparum | 8 |
| - | 10.6019/CHEMBL4888484 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine