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Compound Detail

CHEMBL237808

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

Basic Information

ChEMBL ID CHEMBL237808
Phase Preclinical
Structure Type MOL
InChI Key DNFLWDBIBSLHAH-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.99
ALogP
3
HBA
3
HBD
117.9
PSA (Ų)
0.18
QED
0
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H38O6P2S
MW 432.50
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 0.28

Activity Summary

IC50 10 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.32 6.31 480.0 2
SF-268
CHEMBL613977
 IC50 6.1 6.08 794.3 2
Geranylgeranyl pyrophosphate synthase
CHEMBL4769
 IC50 5.83 5.815 1480.0 2
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 5.1 5.085 7943.3 2
MCF7
CHEMBL387
 IC50 5.0 4.98 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 480.0 nM 6.32 Growth inhibition of human NCI-H460 cells after 4 days by MTT assay 17963374
NCI-H460 IC50 = 501.19 nM 6.3 Growth inhibition of human NCI-H460 cells after 4 days by MTT assay 17963374
SF-268 IC50 = 794.33 nM 6.1 Growth inhibition of human SF268 cells after 4 days by MTT assay 17963374
SF-268 IC50 = 880.0 nM 6.06 Growth inhibition of human SF268 cells after 4 days by MTT assay 17963374
Geranylgeranyl pyrophosphate synthase IC50 = 1480.0 nM 5.83 Inhibition of human recombinant geranylgeranyl diphosphate synthase 18800762
Geranylgeranyl pyrophosphate synthase IC50 = 1584.89 nM 5.8 Inhibition of human recombinant geranylgeranyl diphosphate synthase 18800762
Farnesyl pyrophosphate synthase IC50 = 7943.28 nM 5.1 Inhibition of human FPPS 17963374
Farnesyl pyrophosphate synthase IC50 = 8470.0 nM 5.07 Inhibition of human FPPS 17963374
MCF7 IC50 = 10000.0 nM 5.0 Growth inhibition of human MCF7 cells after 4 days by MTT assay 17963374
MCF7 IC50 = 10960.0 nM 4.96 Growth inhibition of human MCF7 cells after 4 days by MTT assay 17963374

Literature References

PubMed DOI Target Context # Activities
17963374 10.1021/jm700991k NCI-H460 2
17963374 10.1021/jm700991k MCF7 2
17963374 10.1021/jm700991k SF-268 2
17963374 10.1021/jm700991k Farnesyl pyrophosphate synthase 2
18800762 10.1021/jm800325y Geranylgeranyl pyrophosphate synthase 2

Data from ChEMBL 36 via Core Engine