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Compound Detail

CHEMBL235690

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

Basic Information

ChEMBL ID CHEMBL235690
Phase Preclinical
Structure Type MOL
InChI Key HJUIIHFOXRYVDU-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

348.3
MW (Da)
1.64
ALogP
3
HBA
3
HBD
117.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H26O6P2S
MW 348.34
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.36

Activity Summary

IC50 10 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.44 6.42 360.0 2
Geranylgeranyl pyrophosphate synthase
CHEMBL4769
 IC50 5.5 5.495 3162.3 2
NCI-H460
CHEMBL396
 IC50 4.91 4.905 12300.0 2
SF-268
CHEMBL613977
 IC50 4.83 4.815 14700.0 2
MCF7
CHEMBL387
 IC50 4.7 4.685 19952.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase IC50 = 360.0 nM 6.44 Inhibition of human FPPS 17963374
Farnesyl pyrophosphate synthase IC50 = 398.11 nM 6.4 Inhibition of human FPPS 17963374
Geranylgeranyl pyrophosphate synthase IC50 = 3162.28 nM 5.5 Inhibition of human recombinant geranylgeranyl diphosphate synthase 18800762
Geranylgeranyl pyrophosphate synthase IC50 = 3240.0 nM 5.49 Inhibition of human recombinant geranylgeranyl diphosphate synthase 18800762
NCI-H460 IC50 = 12300.0 nM 4.91 Growth inhibition of human NCI-H460 cells after 4 days by MTT assay 17963374
NCI-H460 IC50 = 12589.25 nM 4.9 Growth inhibition of human NCI-H460 cells after 4 days by MTT assay 17963374
SF-268 IC50 = 14700.0 nM 4.83 Growth inhibition of human SF268 cells after 4 days by MTT assay 17963374
SF-268 IC50 = 15848.93 nM 4.8 Growth inhibition of human SF268 cells after 4 days by MTT assay 17963374
MCF7 IC50 = 19952.62 nM 4.7 Growth inhibition of human MCF7 cells after 4 days by MTT assay 17963374
MCF7 IC50 = 21380.0 nM 4.67 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