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Compound Detail

CHEMBL386386

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

Basic Information

ChEMBL ID CHEMBL386386
Phase Preclinical
Structure Type MOL
InChI Key KTOHQZRDYOYSTC-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

301.6
MW (Da)
-0.32
ALogP
3
HBA
3
HBD
121.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H10ClNO6P2
MW 301.56
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.19

Activity Summary

IC50 3 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.23 4.23 59000.0 1
SF-268
CHEMBL613977
 IC50 4.14 4.14 72700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 59000.0 nM 4.23 Antiproliferative activity against human NCI-H460 cell line by MTT assay 16970405
SF-268 IC50 = 72700.0 nM 4.14 Antiproliferative activity against human SF-268 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