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Compound Detail

CHEMBL3103258

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CC(=O)N(O)C/C=C/P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3103258
Phase Preclinical
Structure Type MOL
InChI Key LPMHROIKNZUFCZ-CSKARUKUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
3.06
ALogP
9
HBA
1
HBD
128.7
PSA (Ų)
0.20
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H30NO9P
MW 423.40
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.34

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 18.0 nM 7.75 Growth inhibition of Plasmodium falciparum 3D7 asynchronous cultures by PicoGree... 30192536

Literature References

PubMed DOI Target Context # Activities
24360562 10.1016/j.bmcl.2013.11.067 Mycobacterium tuberculosis 2
24360562 10.1016/j.bmcl.2013.11.067 1-deoxy-D-xylulose 5-phosphate reductoisomerase 1
30192536 10.1021/acs.jmedchem.8b01026 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine