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Compound Detail

CHEMBL237378

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

Basic Information

ChEMBL ID CHEMBL237378
Phase Preclinical
Structure Type MOL
InChI Key ONYHUFIHESZQGE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
2.81
ALogP
3
HBA
3
HBD
117.9
PSA (Ų)
0.24
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H32O6P2S
MW 390.42
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.32

Activity Summary

IC50 3 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 5.43 5.43 3700.0 1
SF-268
CHEMBL613977
 IC50 5.43 5.43 3700.0 1
MCF7
CHEMBL387
 IC50 4.85 4.85 14200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 3700.0 nM 5.43 Growth inhibition of human NCI-H460 cells after 4 days by MTT assay 17963374
SF-268 IC50 = 3700.0 nM 5.43 Growth inhibition of human SF268 cells after 4 days by MTT assay 17963374
MCF7 IC50 = 14200.0 nM 4.85 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 1
17963374 10.1021/jm700991k MCF7 1
17963374 10.1021/jm700991k SF-268 1

Data from ChEMBL 36 via Core Engine