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Compound Detail

CHEMBL202390

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CN(C)c1cc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL202390
Phase Preclinical
Structure Type MOL
InChI Key PDJZXGLGJUXHQW-UHFFFAOYSA-O
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

327.2
MW (Da)
-0.96
ALogP
4
HBA
5
HBD
142.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H17N2O7P2+
MW 327.19
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.08

Activity Summary

IC50 2 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dictyostelium discoideum
CHEMBL612373
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dictyostelium discoideum IC50 = 30000.0 nM 4.52 Cytotoxicity to Dictyostelium discoideum 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