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Compound Detail

CHEMBL250734

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CC(=O)N(O)C/C=C(\c1ccc(C#N)cc1)P(=O)(O)O.N.N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL250734
Phase Preclinical
Structure Type MOL
InChI Key FFSDNHCWZBVILK-HTFHIHPASA-N
Parent Compound CHEMBL1182596
Active Moiety CHEMBL1182596
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

296.2
MW (Da)
1.31
ALogP
4
HBA
3
HBD
121.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H19N4O5P
MW 330.28
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.26

Activity Summary

IC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 16000.0 nM 4.8 Inhibition of Escherichia coli DXR 17583502

Literature References

PubMed DOI Target Context # Activities
17583502 10.1016/j.bmcl.2007.06.026 Unchecked 1

Data from ChEMBL 36 via Core Engine