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Compound Detail

CHEMBL1800623

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CCCc1cc(N2CCN(Cc3ccc(F)cc3)CC2)n2c(nc3ccccc32)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800623
Phase Preclinical
Structure Type MOL
InChI Key YYJPTKPEJFUGSQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
4.77
ALogP
5
HBA
0
HBD
47.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26FN5
MW 427.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.69

Activity Summary

IC50 2 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.64 7.46 23.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 23.0 nM 7.64 Antimalarial activity against Plasmodium falciparum K1 21644541
Plasmodium falciparum IC50 = 53.0 nM 7.28 Antimalarial activity against Plasmodium falciparum NF54 21644541

Literature References

PubMed DOI Target Context # Activities
21644541 10.1021/jm200227r Plasmodium falciparum 7

Data from ChEMBL 36 via Core Engine