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Compound Detail

CHEMBL224258

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O=Cc1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224258
Phase Preclinical
Structure Type MOL
InChI Key IGMXJWGYCYRLJZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
3.43
ALogP
6
HBA
2
HBD
76.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN3O3
MW 397.86
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.97 5.97 1070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1070.0 nM 5.97 Antiparasitic activity against Plasmodium falciparum W2 17052908

Literature References

PubMed DOI Target Context # Activities
17052908 10.1016/j.bmc.2006.09.055 Falcipain 2 1
17052908 10.1016/j.bmc.2006.09.055 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine