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Compound Detail

CHEMBL1629732

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CN(CCO)c1ccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1629732
Phase Preclinical
Structure Type MOL
InChI Key ZEWWAMKZGPYNMI-UHFFFAOYSA-N

Known Names

WR308298
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
1
Known Names

Molecular Properties

435.6
MW (Da)
2.61
ALogP
8
HBA
5
HBD
140.8
PSA (Ų)
0.15
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29N5O4S
MW 435.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.36

Activity Summary

IC50 5 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.1 9.048 0.8 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.8 nM 9.1 Antimalarial activity against drug-resistant Plasmodium falciparum D6 infected i... 18644969
Plasmodium falciparum IC50 = 0.81 nM 9.09 Antimalarial activity against Plasmodium falciparum infected in mouse RAW264.7 c... 18644969
Plasmodium falciparum IC50 = 0.9 nM 9.05 Antimalarial activity against drug-resistant Plasmodium falciparum TM90C2A 18644969
Plasmodium falciparum IC50 = 1.0 nM 9.0 Antimalarial activity against drug-resistant Plasmodium falciparum W2 18644969
Plasmodium falciparum IC50 = 1.0 nM 9.0 Antimalarial activity against drug-resistant Plasmodium falciparum TM91C235 18644969

Literature References

PubMed DOI Target Context # Activities
18644969 10.1128/aac.00439-08 Plasmodium falciparum 5
18644969 10.1128/aac.00439-08 RAW264.7 1
18644969 10.1128/aac.00439-08 Unchecked 1
18644969 10.1128/aac.00439-08 Vero 1

Data from ChEMBL 36 via Core Engine