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Compound Detail

CHEMBL199978

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COc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199978
Phase Preclinical
Structure Type MOL
InChI Key DXEUCCLZPQHDSZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

298.1
MW (Da)
0.14
ALogP
5
HBA
5
HBD
149.2
PSA (Ų)
0.48
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 C7H12N2O7P2
MW 298.13
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dictyostelium discoideum
CHEMBL612373
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dictyostelium discoideum IC50 = 52000.0 nM 4.28 Cytotoxicity to Dictyostelium discoideum 16392806

Literature References

PubMed DOI Target Context # Activities
16392806 10.1021/jm0582625 Hexokinase 1
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