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Compound Detail

CHEMBL2023450

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CCOC(=O)c1c(C)nc(NCCCC(C)CNc2ccnc3cc(Cl)ccc23)nc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2023450
Phase Preclinical
Structure Type MOL
InChI Key TUCSCEDFAQXZCW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

518.1
MW (Da)
6.77
ALogP
7
HBA
2
HBD
89.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32ClN5O2
MW 518.06
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.93

Activity Summary

IC50 2 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.54 6.305 286.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 286.7 nM 6.54 Antiplasmodial activity chloroquine-sensitive Plasmodium falciparum 3D7 infected... 22459876
Plasmodium falciparum IC50 = 860.4 nM 6.07 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

Data from ChEMBL 36 via Core Engine