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Compound Detail

CHEMBL4793298

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C[N+](=O)c1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4793298
Phase Preclinical
Structure Type MOL
InChI Key ILLFPXCUYAQGTM-SOFGYWHQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
3.05
ALogP
5
HBA
0
HBD
62.8
PSA (Ų)
0.48
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 C18H19N2O4+
MW 327.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.19

Activity Summary

EC50 3 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C6
CHEMBL614657
 EC50 5.18 5.18 6600.0 1
U-87 MG
CHEMBL614247
 EC50 5.01 5.01 9800.0 1
U-251
CHEMBL615022
 EC50 4.42 4.42 37800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C6 EC50 = 6600.0 nM 5.18 Antiproliferative activity against rat C6 cells assessed as cell growth inhibiti... 31978780
U-87 MG EC50 = 9800.0 nM 5.01 Antiproliferative activity against human U87MG cells assessed as cell growth inh... 31978780
U-251 EC50 = 37800.0 nM 4.42 Antiproliferative activity against human U251MG cells assessed as cell growth in... 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