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Compound Detail

CHEMBL512103

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CCCCN1CNc2c(NC(C)c3ccccc3)nc(C#N)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512103
Phase Preclinical
Structure Type MOL
InChI Key QDDMUYLSFAFRBC-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.51
ALogP
6
HBA
2
HBD
76.9
PSA (Ų)
0.85
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 C18H22N6
MW 322.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.03

Activity Summary

EC50 3 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 4.52 4.52 30000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 30000.0 nM 4.52 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-s... 19447616
Plasmodium falciparum EC50 = 30000.0 nM 4.52 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-r... 19447616
Plasmodium falciparum EC50 = 30000.0 nM 4.52 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-r... 19447616

Literature References

PubMed DOI Target Context # Activities
19447616 10.1016/j.bmcl.2009.04.142 Plasmodium falciparum 4

Data from ChEMBL 36 via Core Engine