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Compound Detail

CHEMBL386646

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O=P([O-])(O)C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)cc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386646
Phase Preclinical
Structure Type MOL
InChI Key OGBCSKFECQHDBF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

419.3
MW (Da)
2.36
ALogP
3
HBA
3
HBD
121.8
PSA (Ų)
0.42
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 C19H19NO6P2
MW 419.31
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.09

Activity Summary

IC50 2 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 28000.0 nM 4.55 Inhibition of Escherichia coli UPPS 17535895

Literature References

PubMed DOI Target Context # Activities
17535895 10.1073/pnas.0702254104 Unchecked 2
16970405 10.1021/jm060280e MCF7 1
16970405 10.1021/jm060280e NCI-H460 1
16970405 10.1021/jm060280e SF-268 1

Data from ChEMBL 36 via Core Engine