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Compound Detail

CHEMBL4100503

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CCNCCNc1c(F)c(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100503
Phase Preclinical
Structure Type MOL
InChI Key DBXUKLLNUJVPIN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
5.21
ALogP
5
HBA
2
HBD
65.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19F4N5
MW 441.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.26 5.26 5530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 5530.0 nM 5.26 Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... 28094524

Literature References

PubMed DOI Target Context # Activities
28094524 10.1021/acs.jmedchem.6b01641 No relevant target 2
28094524 10.1021/acs.jmedchem.6b01641 Liver 2
28094524 10.1021/acs.jmedchem.6b01641 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine