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Compound Detail

CHEMBL522389

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N#Cc1nc(NCc2ccc(-c3cccs3)cc2)c2ncn(CCCO)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522389
Phase Preclinical
Structure Type MOL
InChI Key AGTNMLSQZUWRFQ-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.42
ALogP
8
HBA
2
HBD
99.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N6OS
MW 390.47
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.45

Activity Summary

EC50 4 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 4

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-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