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Compound Detail

CHEMBL214851

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O=P(O)(O)C(CNCc1cccc(-c2ccccc2)c1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214851
Phase Preclinical
Structure Type MOL
InChI Key RDIZDTPPXOTJIJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

371.3
MW (Da)
2.12
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19NO6P2
MW 371.27
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.37

Activity Summary

IC50 3 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 5.24 5.24 5730.0 1
SF-268
CHEMBL613977
 IC50 5.21 5.21 6180.0 1
MCF7
CHEMBL387
 IC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 5730.0 nM 5.24 Antiproliferative activity against human NCI-H460 cell line by MTT assay 16970405
SF-268 IC50 = 6180.0 nM 5.21 Antiproliferative activity against human SF-268 cell line by MTT assay 16970405
MCF7 IC50 = 46000.0 nM 4.34 Antiproliferative activity against human MCF7 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