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Compound Detail

CHEMBL4079742

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CC(C)(C)c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079742
Phase Preclinical
Structure Type MOL
InChI Key LJLXOJUBAWHSMW-CSKARUKUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
4.38
ALogP
4
HBA
0
HBD
73.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
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 -1.06

Activity Summary

EC50 2 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C6
CHEMBL614657
 EC50 4.54 4.54 28600.0 1
U-251
CHEMBL615022
 EC50 4.35 4.35 44500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C6 EC50 = 28600.0 nM 4.54 Antiproliferative activity against rat C6 cells assessed as cell growth inhibiti... 31978780
U-251 EC50 = 44500.0 nM 4.35 Antiproliferative activity against human U251MG cells assessed as cell growth in... 31978780

Literature References

PubMed DOI Target Context # Activities
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium tuberculosis 4
31978780 10.1016/j.ejmech.2019.111981 Unchecked 3
28434763 10.1016/j.bmcl.2017.04.010 Unchecked 2
28434763 10.1016/j.bmcl.2017.04.010 Leishmania infantum 1
28434763 10.1016/j.bmcl.2017.04.010 THP-1 1
28434763 10.1016/j.bmcl.2017.04.010 Vero 1
28582669 10.1016/j.ejmech.2017.05.026 Candida albicans 1
28582669 10.1016/j.ejmech.2017.05.026 Escherichia coli 1
28582669 10.1016/j.ejmech.2017.05.026 Staphylococcus aureus 1
28582669 10.1016/j.ejmech.2017.05.026 Mycolicibacterium smegmatis 1
28582669 10.1016/j.ejmech.2017.05.026 Unchecked 1
31978780 10.1016/j.ejmech.2019.111981 U-251 1
31978780 10.1016/j.ejmech.2019.111981 C6 1
31978780 10.1016/j.ejmech.2019.111981 Astrocyte 1

Data from ChEMBL 36 via Core Engine