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Compound Detail

CHEMBL4756596

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O=C(NCCN1CCCC1)c1cc(N2CCn3ccnc3C2)nc2ccc(F)cc12

Basic Information

ChEMBL ID CHEMBL4756596
Phase Preclinical
Structure Type MOL
InChI Key FARMYFCPKHSVDX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
2.42
ALogP
6
HBA
1
HBD
66.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25FN6O
MW 408.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.04

Activity Summary

EC50 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
EC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 5800.0 nM 5.24 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 MRC5 1

Data from ChEMBL 36 via Core Engine