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Compound Detail

CHEMBL1611170

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CCOC(=O)COc1ccc(/C=C/[N+](=O)[O-])c(OCC(=O)OCC)c1

Basic Information

ChEMBL ID CHEMBL1611170
Phase Preclinical
Structure Type MOL
InChI Key HRYDWTDZCFVFRH-BQYQJAHWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

353.3
MW (Da)
1.82
ALogP
8
HBA
0
HBD
114.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO8
MW 353.33
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.63

Activity Summary

EC50 2 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neurotensin receptor type 1
CHEMBL4123
EC50 5.41 5.41 3890.0 1
Heat shock factor protein 1
CHEMBL5313
EC50 5.19 5.19 6521.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine