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Compound Detail

CHEMBL535412

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CCCCNC(=N)c1ccc(N2CCCN(c3ccc(C(=N)NCCCC)cc3)CC2)cc1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL535412
Phase Preclinical
Structure Type MOL
InChI Key UWKOAFOVVUUWQV-UHFFFAOYSA-N
Parent Compound CHEMBL9053
Active Moiety CHEMBL9053
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

448.7
MW (Da)
4.83
ALogP
4
HBA
4
HBD
78.2
PSA (Ų)
0.24
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H42Cl2N6
MW 521.58
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 18.0 nM 7.75 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