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Compound Detail

CHEMBL2012484

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CN(O)C(=O)CCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012484
Phase Preclinical
Structure Type MOL
InChI Key UAKZPRPYSVJECE-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
2.93
ALogP
9
HBA
1
HBD
128.7
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 C17H32NO9P
MW 425.42
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.03

Activity Summary

IC50 5 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.14 6.1167 730.0 3
Acinetobacter baumannii
CHEMBL614425
 IC50 4.92 4.92 12000.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.35 4.35 44280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 730.0 nM 6.14 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 30344904
Plasmodium falciparum IC50 = 730.0 nM 6.14 Antiplasmodial activity against Plasmodium falciparum K1 infected in human eryth... 30879839
Plasmodium falciparum IC50 = 860.0 nM 6.07 Antiplasmodial activity against asexual blood stage Plasmodium falciparum K1 ass... 36399924
Acinetobacter baumannii IC50 = 12000.0 nM 4.92 Antibacterial activity against Acinetobacter baumannii assessed as inhibition of... 36399924
Mycobacterium tuberculosis IC50 = 44280.0 nM 4.35 Antimicrobial activity against Mycobacterium tuberculosis H37Ra ATCC 25177 after... 30344904

Literature References

PubMed DOI Target Context # Activities
30344904 10.1021/acsmedchemlett.8b00223 Unchecked 2
36399924 10.1016/j.ejmech.2022.114924 ADMET 2
22405649 10.1016/j.ejmech.2012.02.031 Mycolicibacterium smegmatis 1
22405649 10.1016/j.ejmech.2012.02.031 Mycobacterium tuberculosis 1
22405649 10.1016/j.ejmech.2012.02.031 Escherichia coli 1
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
30879839 10.1016/j.bmcl.2019.03.009 Plasmodium falciparum 1
30879839 10.1016/j.bmcl.2019.03.009 Mycobacterium tuberculosis 1
30879839 10.1016/j.bmcl.2019.03.009 MRC5 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

Data from ChEMBL 36 via Core Engine