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Compound Detail

CHEMBL1672022

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COc1ccc(/C=C(/Cc2ccc(OC)cc2)[N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1672022
Phase Preclinical
Structure Type MOL
InChI Key DIJDOVZWVPMEKA-PTNGSMBKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
3.56
ALogP
4
HBA
0
HBD
61.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO4
MW 299.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.39

Activity Summary

EC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.6 5.6 2511.9 1
DG-75
CHEMBL2366199
 EC50 4.9 4.9 12589.2 1
SH-SY5Y
CHEMBL614910
 EC50 4.9 4.9 12589.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 2511.89 nM 5.6 Antiproliferative activity against human chemosensitive MUTU-I cells after 24 hr... 21227702
SH-SY5Y EC50 = 12589.25 nM 4.9 Antiproliferative activity against human SH-SY5Y cells after 24 hrs Alamar blue ... 21227702
DG-75 EC50 = 12589.25 nM 4.9 Antiproliferative activity against human DG75 cells after 24 hrs Alamar blue ass... 21227702

Literature References

PubMed DOI Target Context # Activities
21227702 10.1016/j.bmc.2010.11.054 Unchecked 8
21227702 10.1016/j.bmc.2010.11.054 Sodium-dependent serotonin transporter 3
21227702 10.1016/j.bmc.2010.11.054 SH-SY5Y 1
21227702 10.1016/j.bmc.2010.11.054 NON-PROTEIN TARGET 1
21227702 10.1016/j.bmc.2010.11.054 DG-75 1
21227702 10.1016/j.bmc.2010.11.054 Tyrosine-protein phosphatase non-receptor type 1 1
21227702 10.1016/j.bmc.2010.11.054 Tubulin 1

Data from ChEMBL 36 via Core Engine