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Compound Detail

CHEMBL543544

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Cl.Cl.N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL543544
Phase Preclinical
Structure Type MOL
InChI Key HWURPQUPKQFGJI-UHFFFAOYSA-N
Parent Compound CHEMBL55
Active Moiety CHEMBL55
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.88
ALogP
4
HBA
4
HBD
118.2
PSA (Ų)
0.30
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 C19H26Cl2N4O2
MW 413.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.14

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.7 6.7 200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 200.0 nM 6.7 In vitro inhibitory concentration against chloroquine-sensitive Plasmodium falci... 15026037
Plasmodium falciparum IC50 = 200.0 nM 6.7 In vitro inhibitory concentration against chloroquine-resistant Plasmodium falci... 15026037

Literature References

PubMed DOI Target Context # Activities
15026037 10.1016/j.bmcl.2004.01.070 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine