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Compound Detail

CHEMBL213327

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CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(CNc1ccccn1)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213327
Phase Preclinical
Structure Type MOL
InChI Key ZHEOLVMYMHZNDJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

738.7
MW (Da)
6.46
ALogP
16
HBA
1
HBD
201.2
PSA (Ų)
0.08
QED
3
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H52N2O14P2
MW 738.71
Aromatic Rings 1
Heavy Atoms 49
NP-Likeness -0.23

Activity Summary

IC50 3 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 5.22 5.22 5950.0 1
MCF7
CHEMBL387
 IC50 5.19 5.19 6440.0 1
SF-268
CHEMBL613977
 IC50 5.1 5.1 7890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 5950.0 nM 5.22 Antiproliferative activity against human NCI-H460 cell line by MTT assay 16970405
MCF7 IC50 = 6440.0 nM 5.19 Antiproliferative activity against human MCF7 cell line by MTT assay 16970405
SF-268 IC50 = 7890.0 nM 5.1 Antiproliferative activity against human SF-268 cell line by MTT assay 16970405

Literature References

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

Data from ChEMBL 36 via Core Engine