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Compound Detail

CHEMBL540889

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

Basic Information

ChEMBL ID CHEMBL540889
Phase Preclinical
Structure Type MOL
InChI Key GKOBYMQQXJTSEK-UHFFFAOYSA-N
Parent Compound CHEMBL537508
Active Moiety CHEMBL537508
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
2.88
ALogP
4
HBA
4
HBD
78.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32Cl2N6
MW 451.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.91 6.91 124.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 124.0 nM 6.91 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