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Compound Detail

CHEMBL5177723

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C[C@H]1[C@H](N2CCNCC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5177723
Phase Preclinical
Structure Type MOL
InChI Key ZHYXVGLIVCKZGZ-XSIWTTSSSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
2.10
ALogP
6
HBA
1
HBD
52.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H32N2O4
MW 352.48
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 2.65

Activity Summary

IC50 6 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.85 8.685 1.4 6

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 chloroquine resistant Plasmodium falciparum W2 inc... 33131885
Plasmodium falciparum IC50 = 1.7 nM 8.77 Antimalarial activity against chloroquine resistant Plasmodium falciparum Dd2 in... 33131885
Plasmodium falciparum IC50 = 1.7 nM 8.77 Antimalarial activity against Plasmodium falciparum Dd2 33508479
Plasmodium falciparum IC50 = 1.9 nM 8.72 Antimalarial activity against chloroquine resistant Plasmodium falciparum K1 inc... 33131885
Plasmodium falciparum IC50 = 3.1 nM 8.51 Antimalarial activity against chloroquine sensitive Plasmodium falciparum NF54 i... 33131885
Plasmodium falciparum IC50 = 3.2 nM 8.49 Antimalarial activity against Plasmodium falciparum NF54 33508479

Literature References

PubMed DOI Target Context # Activities
33131885 10.1016/j.ejmech.2020.112955 Plasmodium falciparum 4
33508479 10.1016/j.ejmech.2021.113193 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine