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Compound Detail

CHEMBL407837

BIS(PIVALOYLOXYMETHYL)ESTER
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CN(O)C(=O)COCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL407837
Name BIS(PIVALOYLOXYMETHYL)ESTER
Phase Preclinical
Structure Type MOL
InChI Key PLGZGEBVJIRKLN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
2.13
ALogP
10
HBA
1
HBD
137.9
PSA (Ų)
0.18
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H30NO10P
MW 427.39
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness -0.03

Activity Summary

IC50 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.29 7.29 51.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 51.0 nM 7.29 Antimalarial activity against Plasmodium falciparum 3D7 in infected human erythr... 18158249

Literature References

PubMed DOI Target Context # Activities
18158249 10.1016/j.bmc.2007.12.001 Unchecked 1
18158249 10.1016/j.bmc.2007.12.001 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine