Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4283416

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)OC(=O)OCOP(=O)(CCCC(=O)N(C)O)OCOC(=O)OC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4283416
Phase Preclinical
Structure Type MOL
InChI Key LXYQMNPQOQTGFL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
2.88
ALogP
11
HBA
1
HBD
147.1
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H28NO11P
MW 429.36
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness -0.03

Activity Summary

IC50 3 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.1 7.03 80.0 2
MRC5
CHEMBL614181
 IC50 4.25 4.25 55730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 80.0 nM 7.1 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 30344904
Plasmodium falciparum IC50 = 110.0 nM 6.96 Antiplasmodial activity against asexual blood stage Plasmodium falciparum K1 ass... 36399924
MRC5 IC50 = 55730.0 nM 4.25 Cytotoxicity against human MRC5 cells after 24 hrs by resazurin assay 30344904

Literature References

PubMed DOI Target Context # Activities
30692024 10.1016/j.bmc.2019.01.016 Plasmodium berghei 6
30692024 10.1016/j.bmc.2019.01.016 ADMET 4
30344904 10.1021/acsmedchemlett.8b00223 ADMET 1
30344904 10.1021/acsmedchemlett.8b00223 MRC5 1
30344904 10.1021/acsmedchemlett.8b00223 Mycobacterium tuberculosis 1
30344904 10.1021/acsmedchemlett.8b00223 Plasmodium falciparum 1
30344904 10.1021/acsmedchemlett.8b00223 Unchecked 1
36399924 10.1016/j.ejmech.2022.114924 Plasmodium falciparum 1
36399924 10.1016/j.ejmech.2022.114924 Mycobacterium tuberculosis 1
36399924 10.1016/j.ejmech.2022.114924 Acinetobacter baumannii 1
36399924 10.1016/j.ejmech.2022.114924 MRC5 1
36399924 10.1016/j.ejmech.2022.114924 ADMET 1

Data from ChEMBL 36 via Core Engine