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Compound Detail

CHEMBL383962

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O=P([O-])(O)C(O)(C[n+]1cccc(-c2ccc(C(F)(F)F)cc2)c1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383962
Phase Preclinical
Structure Type MOL
InChI Key SARIEFNDBBGEQT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

427.2
MW (Da)
1.03
ALogP
4
HBA
4
HBD
142.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14F3NO7P2
MW 427.21
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.24

Activity Summary

IC50 3 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SF-268
CHEMBL613977
 IC50 4.98 4.98 10400.0 1
MCF7
CHEMBL387
 IC50 4.84 4.84 14500.0 1
NCI-H460
CHEMBL396
 IC50 4.63 4.63 23200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SF-268 IC50 = 10400.0 nM 4.98 Antiproliferative activity against human SF-268 cell line by MTT assay 16970405
MCF7 IC50 = 14500.0 nM 4.84 Antiproliferative activity against human MCF7 cell line by MTT assay 16970405
NCI-H460 IC50 = 23200.0 nM 4.63 Antiproliferative activity against human NCI-H460 cell line by MTT assay 16970405

Literature References

PubMed DOI Target Context # Activities
16970405 10.1021/jm060280e MCF7 1
16970405 10.1021/jm060280e NCI-H460 1
16970405 10.1021/jm060280e SF-268 1

Data from ChEMBL 36 via Core Engine