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Compound Detail

CHEMBL1828817

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O=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)NCc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1828817
Phase Preclinical
Structure Type MOL
InChI Key DJNWJVDIGUJNGW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
4.78
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.68
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 C25H32FNO5
MW 445.53
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.08

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3.0 nM 8.52 Antimalarial activity against Plasmodium falciparum 3D7 assessed as inhibition o... 21888440

Literature References

PubMed DOI Target Context # Activities
21888440 10.1021/jm200768h No relevant target 1
21888440 10.1021/jm200768h Unchecked 1
21888440 10.1021/jm200768h Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine