Compound Detail
CHEMBL4853871
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O=C(c1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1)N1CCNCC1
Basic Information
| ChEMBL ID | CHEMBL4853871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTTUZYQBQVHRFR-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
4.39
ALogP
6
HBA
2
HBD
65.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.7 | 6.29 | 199.0 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.07 | 5.07 | 8610.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.53 | 4.53 | 29500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 199.0 | nM | 6.7 | Antiplasmodial activity against chloroquine-sensitive synchronized Plasmodium fa... | 34413963 |
| Plasmodium falciparum | IC50 | = | 600.0 | nM | 6.22 | Gametocytocidal activity against late stage (IV/V) plasmodium falciparum NF54 ga... | 34413963 |
| Plasmodium falciparum | IC50 | = | 1136.0 | nM | 5.95 | Antiplasmodial activity against multi drug resistant synchronized Plasmodium fal... | 34413963 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8610.0 | nM | 5.07 | Inhibition of human ERG stably expressed in CHO-K1 cells at -90 mV holding poten... | 34413963 |
| CHO | IC50 | = | 29500.0 | nM | 4.53 | Cytotoxicity against CHO cells assessed as reduction in cell viability incubated... | 34413963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34413963 | 10.1021/acsmedchemlett.1c00328 | ADMET | 5 |
| 34413963 | 10.1021/acsmedchemlett.1c00328 | Plasmodium falciparum | 3 |
| 34413963 | 10.1021/acsmedchemlett.1c00328 | No relevant target | 1 |
| 34413963 | 10.1021/acsmedchemlett.1c00328 | Unchecked | 1 |
| 34413963 | 10.1021/acsmedchemlett.1c00328 | CHO | 1 |
| 34413963 | 10.1021/acsmedchemlett.1c00328 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine