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Compound Detail

CHEMBL213463

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O=P(O)(O)C(O)(CCc1cccc(-c2ccccc2-c2ccccc2)c1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213463
Phase Preclinical
Structure Type MOL
InChI Key LUPZZJDPXCBGRW-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
3.95
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O7P2
MW 448.35
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.22

Activity Summary

IC50 5 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3100.0 nM 5.51 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