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Compound Detail

CHEMBL2023444

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CCOC(=O)c1c(C)nc(NCCCCCCCCNc2ccnc3cc(Cl)ccc23)nc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2023444
Phase Preclinical
Structure Type MOL
InChI Key XQFGJXHDFVOVBG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

546.1
MW (Da)
7.69
ALogP
7
HBA
2
HBD
89.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36ClN5O2
MW 546.12
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.05

Activity Summary

IC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.6 6.445 252.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 252.2 nM 6.6 Antiplasmodial activity chloroquine-sensitive Plasmodium falciparum 3D7 infected... 22459876
Plasmodium falciparum IC50 = 516.4 nM 6.29 Antiplasmodial activity chloroquine-resistant Plasmodium falciparum K1 infected ... 22459876

Literature References

PubMed DOI Target Context # Activities
22459876 10.1016/j.ejmech.2012.03.007 Plasmodium falciparum 3
22459876 10.1016/j.ejmech.2012.03.007 Unchecked 1

Data from ChEMBL 36 via Core Engine