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Compound Detail

CHEMBL384601

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CCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL384601
Phase Preclinical
Structure Type MOL
InChI Key ZOIZKGJDAWZDOB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

295.2
MW (Da)
-0.41
ALogP
3
HBA
3
HBD
121.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H15NO6P2
MW 295.17
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.01

Activity Summary

IC50 3 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.37 4.37 42600.0 1
SF-268
CHEMBL613977
 IC50 4.35 4.35 44800.0 1
NCI-H460
CHEMBL396
 IC50 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 42600.0 nM 4.37 Antiproliferative activity against human MCF7 cell line by MTT assay 16970405
SF-268 IC50 = 44800.0 nM 4.35 Antiproliferative activity against human SF-268 cell line by MTT assay 16970405
NCI-H460 IC50 = 62000.0 nM 4.21 Antiproliferative activity against human NCI-H460 cell line by MTT assay 16970405

Literature References

PubMed DOI Target Context # Activities
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