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Compound Detail

CHEMBL5313620

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CN(C)C1(CNc2nc(C(F)(F)F)nc3cc(F)ccc23)CCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5313620
Phase Preclinical
Structure Type MOL
InChI Key GVEIIRVSKVRMKX-UHFFFAOYSA-N
2
Targets
15
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
4.85
ALogP
4
HBA
1
HBD
41.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24F4N4
MW 384.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.55

Activity Summary

IC50 15 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.44 6.16 360.0 11
HepG2
CHEMBL395
 IC50 5.05 5.04 8910.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 360.0 nM 6.44 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 360.0 nM 6.44 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 360.0 nM 6.44 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 460.0 nM 6.34 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 460.0 nM 6.34 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 460.0 nM 6.34 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 724.0 nM 6.14 Hit confirmation in dose-response curve in NF54 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1020.0 nM 5.99 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h 38116432
Plasmodium falciparum IC50 = 1660.0 nM 5.78 Hit confirmation in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1740.0 nM 5.76 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1760.0 nM 5.75 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
HepG2 IC50 = 8910.0 nM 5.05 Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h 38116432
HepG2 IC50 = 8910.0 nM 5.05 Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h 38116432
HepG2 IC50 = 9280.0 nM 5.03 Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h 38116432
HepG2 IC50 = 9280.0 nM 5.03 Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h 38116432

Literature References

PubMed DOI Target Context # Activities
38116432 10.1021/acsmedchemlett.3c00369 Plasmodium falciparum 16
38116432 10.1021/acsmedchemlett.3c00369 HepG2 5

Data from ChEMBL 36 via Core Engine