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Compound Detail

CHEMBL4742857

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O=C(NCCN1CCCC(F)(F)C1)c1cc(NCCCN2CCOCC2)nc2ccc(F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4742857
Phase Preclinical
Structure Type MOL
InChI Key RZZRZOPQEFVCQZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
2.97
ALogP
6
HBA
2
HBD
69.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32F3N5O2
MW 479.55
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.67

Activity Summary

EC50 1 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 36000.0 nM 4.44 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 27631715

Literature References

PubMed DOI Target Context # Activities
27631715 10.1021/acs.jmedchem.6b00723 Plasmodium falciparum 1
27631715 10.1021/acs.jmedchem.6b00723 ADMET 1

Data from ChEMBL 36 via Core Engine