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Compound Detail

CHEMBL235052

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

Basic Information

ChEMBL ID CHEMBL235052
Phase Preclinical
Structure Type MOL
InChI Key OERLXARSFHUGBV-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

294.2
MW (Da)
-0.99
ALogP
4
HBA
4
HBD
138.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H16O7P2S
MW 294.20
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.38

Activity Summary

IC50 6 meas. best 4.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.13 4.115 74130.0 2
SF-268
CHEMBL613977
 IC50 4.02 4.01 96100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 74130.0 nM 4.13 Growth inhibition of human NCI-H460 cells after 4 days by MTT assay 17963374
NCI-H460 IC50 = 79432.82 nM 4.1 Growth inhibition of human NCI-H460 cells after 4 days by MTT assay 17963374
SF-268 IC50 = 96100.0 nM 4.02 Growth inhibition of human SF268 cells after 4 days by MTT assay 17963374
SF-268 IC50 = 100000.0 nM 4.0 Growth inhibition of human SF268 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