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Compound Detail

CHEMBL556257

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CCN(CC)Cc1cc(/N=c2\ccn(C)c(C)c2)ccc1O.I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL556257
Phase Preclinical
Structure Type MOL
InChI Key WJIKYQDRSYODER-ZJSKVYKZSA-N
Parent Compound CHEMBL1196250
Active Moiety CHEMBL1196250
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.11
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 C18H26IN3O
MW 427.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.76

Activity Summary

IC50 2 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.09 4.885 8090.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8090.0 nM 5.09 Antimalarial activity after 48 hrs against atovaquone-resistant Plasmodium falci... 19467600
Plasmodium falciparum IC50 = 20700.0 nM 4.68 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