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Compound Detail

CHEMBL1828814

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CC(CN1CCNCC1)C(=O)CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1828814
Phase Preclinical
Structure Type MOL
InChI Key VYXHJCOUCCSSBQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
3.44
ALogP
7
HBA
1
HBD
69.3
PSA (Ų)
0.65
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 C25H40N2O5
MW 448.60
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 0.45

Activity Summary

IC50 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.4 nM 8.85 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 6
21888440 10.1021/jm200768h Unchecked 3
21888440 10.1021/jm200768h Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine