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Compound Detail

CHEMBL270126

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COc1cc(CN(CCNc2ccnc3cc(Cl)ccc23)CC(C)C)c(OC)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270126
Phase Preclinical
Structure Type MOL
InChI Key WJSWMCSBBCRPBP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.0
MW (Da)
6.63
ALogP
5
HBA
1
HBD
46.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32ClN3O2
MW 478.04
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.92

Activity Summary

IC50 2 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.83 6.775 146.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 146.4 nM 6.83 Antiparasitic activity against chloroquine-sensitive Plasmodium falciparum 3D7 18260613
Plasmodium falciparum IC50 = 188.3 nM 6.72 Antiparasitic activity against chloroquine-resistant Plasmodium falciparum K1 18260613

Literature References

PubMed DOI Target Context # Activities
18260613 10.1021/jm7009292 Plasmodium falciparum 2
18260613 10.1021/jm7009292 KB 1

Data from ChEMBL 36 via Core Engine