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Compound Detail

CHEMBL237203

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C[S+](CCCc1ccccc1)CCC(O)(P(=O)([O-])O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237203
Phase Preclinical
Structure Type MOL
InChI Key CTPUDFDNCIVJII-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

384.3
MW (Da)
0.63
ALogP
4
HBA
4
HBD
138.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H22O7P2S
MW 384.33
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.23

Activity Summary

IC50 6 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.2 4.19 63095.7 2
SF-268
CHEMBL613977
 IC50 4.2 4.19 63095.7 2
MCF7
CHEMBL387
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 63095.73 nM 4.2 Growth inhibition of human NCI-H460 cells after 4 days by MTT assay 17963374
SF-268 IC50 = 63095.73 nM 4.2 Growth inhibition of human SF268 cells after 4 days by MTT assay 17963374
NCI-H460 IC50 = 66070.0 nM 4.18 Growth inhibition of human NCI-H460 cells after 4 days by MTT assay 17963374
SF-268 IC50 = 65900.0 nM 4.18 Growth inhibition of human SF268 cells after 4 days by MTT assay 17963374
MCF7 IC50 = 100000.0 nM 4.0 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

Data from ChEMBL 36 via Core Engine