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Compound Detail

CHEMBL386831

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O=P([O-])(O)C(C[n+]1cccc(-c2ccc(-c3ccccc3)cc2)c1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386831
Phase Preclinical
Structure Type MOL
InChI Key LZNRKPURRLNZHV-UHFFFAOYSA-N
4
Targets
5
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 -0.02

Activity Summary

IC50 5 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.67 4.67 21500.0 1
SF-268
CHEMBL613977
 IC50 4.63 4.63 23200.0 1
MCF7
CHEMBL387
 IC50 4.6 4.6 25100.0 1
Unchecked
CHEMBL612545
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 21500.0 nM 4.67 Antiproliferative activity against human NCI-H460 cell line by MTT assay 16970405
SF-268 IC50 = 23200.0 nM 4.63 Antiproliferative activity against human SF-268 cell line by MTT assay 16970405
MCF7 IC50 = 25100.0 nM 4.6 Antiproliferative activity against human MCF7 cell line by MTT assay 16970405
Unchecked IC50 = 35000.0 nM 4.46 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