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Compound Detail

CHEMBL200335

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O=P(O)(O)C(O)(C[n+]1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200335
Phase Preclinical
Structure Type MOL
InChI Key SFGYQDTXSJEVCC-UHFFFAOYSA-O
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

436.3
MW (Da)
2.31
ALogP
3
HBA
5
HBD
139.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20NO7P2+
MW 436.32
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.08

Activity Summary

IC50 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dictyostelium discoideum
CHEMBL612373
 IC50 5.7 5.7 2000.0 1
Hexokinase
CHEMBL4151
 IC50 5.64 5.64 2290.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dictyostelium discoideum IC50 = 2000.0 nM 5.7 Cytotoxicity to Dictyostelium discoideum 16392806
Hexokinase IC50 = 2290.0 nM 5.64 Inhibitory activity against Trypanosoma cruzi hexokinase 16392806
Hexokinase IC50 = 2290.87 nM 5.64 Inhibitory activity against Trypanosoma cruzi hexokinase 16392806

Literature References

PubMed DOI Target Context # Activities
16392806 10.1021/jm0582625 Hexokinase 2
16392806 10.1021/jm0582625 KB 1
16392806 10.1021/jm0582625 ADMET 1
16392806 10.1021/jm0582625 Dictyostelium discoideum 1

Data from ChEMBL 36 via Core Engine