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Compound Detail

CHEMBL212842

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

Basic Information

ChEMBL ID CHEMBL212842
Phase Preclinical
Structure Type MOL
InChI Key INPZAOVYEZOOTA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

799.5
MW (Da)
8.39
ALogP
18
HBA
0
HBD
213.2
PSA (Ų)
0.05
QED
3
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H42Cl2O18P2
MW 799.48
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness -0.15

Activity Summary

IC50 3 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.71 5.71 1970.0 1
SF-268
CHEMBL613977
 IC50 5.32 5.32 4780.0 1
NCI-H460
CHEMBL396
 IC50 5.31 5.31 4850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1970.0 nM 5.71 Antiproliferative activity against human MCF7 cell line by MTT assay 16970405
SF-268 IC50 = 4780.0 nM 5.32 Antiproliferative activity against human SF-268 cell line by MTT assay 16970405
NCI-H460 IC50 = 4850.0 nM 5.31 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