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Compound Detail

CHEMBL440978

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CCCCCCCCCCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440978
Phase Preclinical
Structure Type MOL
InChI Key GFILZLULRMVBIH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
3.60
ALogP
3
HBA
3
HBD
117.9
PSA (Ų)
0.20
QED
0
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H36O6P2S
MW 418.47
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 0.29

Activity Summary

IC50 3 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.55 5.55 2800.0 1
SF-268
CHEMBL613977
 IC50 5.51 5.51 3100.0 1
NCI-H460
CHEMBL396
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2800.0 nM 5.55 Growth inhibition of human MCF7 cells after 4 days by MTT assay 17963374
SF-268 IC50 = 3100.0 nM 5.51 Growth inhibition of human SF268 cells after 4 days by MTT assay 17963374
NCI-H460 IC50 = 3400.0 nM 5.47 Growth inhibition of human NCI-H460 cells after 4 days by MTT assay 17963374

Literature References

PubMed DOI Target Context # Activities
17963374 10.1021/jm700991k NCI-H460 1
17963374 10.1021/jm700991k MCF7 1
17963374 10.1021/jm700991k SF-268 1

Data from ChEMBL 36 via Core Engine