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Compound Detail

CHEMBL212835

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CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(Cc1ccc(Br)c(Br)c1)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212835
Phase Preclinical
Structure Type MOL
InChI Key YYXGCOYBFAGWSU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

880.5
MW (Da)
8.72
ALogP
14
HBA
0
HBD
176.3
PSA (Ų)
0.07
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H50Br2O14P2
MW 880.49
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness 0.05

Activity Summary

IC50 3 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.66 6.66 220.0 1
NCI-H460
CHEMBL396
 IC50 6.21 6.21 620.0 1
SF-268
CHEMBL613977
 IC50 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 220.0 nM 6.66 Antiproliferative activity against human MCF7 cell line by MTT assay 16970405
NCI-H460 IC50 = 620.0 nM 6.21 Antiproliferative activity against human NCI-H460 cell line by MTT assay 16970405
SF-268 IC50 = 650.0 nM 6.19 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