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Compound Detail

CHEMBL385291

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O=P(O)(O)C(O)(CCc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385291
Phase Preclinical
Structure Type MOL
InChI Key QNXXRRXUOVLIQQ-UHFFFAOYSA-N
4
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 0.06

Activity Summary

IC50 5 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.26 5.26 5500.0 1
MCF7
CHEMBL387
 IC50 4.36 4.36 43900.0 1
SF-268
CHEMBL613977
 IC50 4.35 4.35 44700.0 1
NCI-H460
CHEMBL396
 IC50 4.33 4.33 46900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5500.0 nM 5.26 Inhibition of Escherichia coli UPPS 17535895
MCF7 IC50 = 43900.0 nM 4.36 Antiproliferative activity against human MCF7 cell line by MTT assay 16970405
SF-268 IC50 = 44700.0 nM 4.35 Antiproliferative activity against human SF-268 cell line by MTT assay 16970405
NCI-H460 IC50 = 46900.0 nM 4.33 Antiproliferative activity against human NCI-H460 cell line by MTT assay 16970405

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