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Compound Detail

CHEMBL557745

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CCCCCNC(=N)c1ccc(N2CCN(c3ccc(C(=N)NCCCCC)cc3)CC2)cc1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557745
Phase Preclinical
Structure Type MOL
InChI Key AUJPUGXGCNLZPZ-UHFFFAOYSA-N
Parent Compound CHEMBL537322
Active Moiety CHEMBL537322
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

462.7
MW (Da)
5.22
ALogP
4
HBA
4
HBD
78.2
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H44Cl2N6
MW 535.61
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 210.0 nM 6.68 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 b... 17533134

Literature References

PubMed DOI Target Context # Activities
17533134 10.1016/j.bmc.2007.05.034 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine