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Compound Detail

CHEMBL4776452

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CCC(=O)Oc1cccc2ccc(/C=C/c3ccccc3[N+](=O)[O-])nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776452
Phase Preclinical
Structure Type MOL
InChI Key GDKCQKXZEFPKQP-ZRDIBKRKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
4.63
ALogP
5
HBA
0
HBD
82.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N2O4
MW 348.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.03

Activity Summary

EC50 3 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C6
CHEMBL614657
 EC50 5.2 5.2 6300.0 1
U-251
CHEMBL615022
 EC50 5.0 5.0 10100.0 1
U-87 MG
CHEMBL614247
 EC50 4.98 4.98 10500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C6 EC50 = 6300.0 nM 5.2 Antiproliferative activity against rat C6 cells assessed as cell growth inhibiti... 31978780
U-251 EC50 = 10100.0 nM 5.0 Antiproliferative activity against human U251MG cells assessed as cell growth in... 31978780
U-87 MG EC50 = 10500.0 nM 4.98 Antiproliferative activity against human U87MG cells assessed as cell growth inh... 31978780

Literature References

PubMed DOI Target Context # Activities
31978780 10.1016/j.ejmech.2019.111981 Unchecked 3
31978780 10.1016/j.ejmech.2019.111981 Astrocyte 1
31978780 10.1016/j.ejmech.2019.111981 U-87 MG 1
31978780 10.1016/j.ejmech.2019.111981 U-251 1
31978780 10.1016/j.ejmech.2019.111981 C6 1

Data from ChEMBL 36 via Core Engine