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Compound Detail

CHEMBL559073

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CCN(CC)Cc1cc(N=c2ccn(C)cc2)ccc1O.I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559073
Phase Preclinical
Structure Type MOL
InChI Key MKVPJRMITBOUSY-UHFFFAOYSA-N
Parent Compound CHEMBL1197026
Active Moiety CHEMBL1197026
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
2.80
ALogP
4
HBA
1
HBD
40.8
PSA (Ų)
0.92
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24IN3O
MW 413.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.77

Activity Summary

IC50 2 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.1 5.085 7900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 7900.0 nM 5.1 Antimalarial activity after 48 hrs against atovaquone-resistant Plasmodium falci... 19467600
Plasmodium falciparum IC50 = 8610.0 nM 5.07 Antimalarial activity after 48 hrs against chloroquine-resistant Plasmodium falc... 19467600

Literature References

PubMed DOI Target Context # Activities
19467600 10.1016/j.bmcl.2009.05.017 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine