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Compound Detail

CHEMBL378354

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

Basic Information

ChEMBL ID CHEMBL378354
Phase Preclinical
Structure Type MOL
InChI Key DAGCLYYZRVQIAU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

362.0
MW (Da)
-0.89
ALogP
4
HBA
4
HBD
142.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H10BrNO7P2
MW 362.01
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.15

Activity Summary

IC50 3 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.47 4.47 33500.0 1
NCI-H460
CHEMBL396
 IC50 4.26 4.26 54500.0 1
SF-268
CHEMBL613977
 IC50 4.25 4.25 55700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 33500.0 nM 4.47 Antiproliferative activity against human MCF7 cell line by MTT assay 16970405
NCI-H460 IC50 = 54500.0 nM 4.26 Antiproliferative activity against human NCI-H460 cell line by MTT assay 16970405
SF-268 IC50 = 55700.0 nM 4.25 Antiproliferative activity against human SF-268 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