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Compound Detail

CHEMBL4516932

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O=C(Nc1ccc([N+](=O)[O-])cc1)C1(O)CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4516932
Phase Preclinical
Structure Type MOL
InChI Key CHRDXODHYAPPHU-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
2.23
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N2O4
MW 264.28
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.84

Activity Summary

IC50 4 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.19 6.19 648.0 1
MCF7
CHEMBL387
 IC50 6.18 6.18 664.0 1
NFS-60
CHEMBL614199
 IC50 6.14 6.14 716.0 1
WI-38
CHEMBL614391
 IC50 5.91 5.91 1221.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 648.0 nM 6.19 Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba... 30826510
MCF7 IC50 = 664.0 nM 6.18 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 30826510
NFS-60 IC50 = 716.0 nM 6.14 Cytotoxicity against mouse NFS60 cells assessed as cell growth inhibition incuba... 30826510
WI-38 IC50 = 1221.0 nM 5.91 Cytotoxicity against human WI38 cells assessed as cell growth inhibition incubat... 30826510

Literature References

PubMed DOI Target Context # Activities
30826510 10.1016/j.ejmech.2019.02.051 Unchecked 3
30826510 10.1016/j.ejmech.2019.02.051 WI-38 2
30826510 10.1016/j.ejmech.2019.02.051 Staphylococcus aureus 2
30826510 10.1016/j.ejmech.2019.02.051 Escherichia coli 2
30826510 10.1016/j.ejmech.2019.02.051 Candida albicans 2
30826510 10.1016/j.ejmech.2019.02.051 MCF7 1
30826510 10.1016/j.ejmech.2019.02.051 NFS-60 1
30826510 10.1016/j.ejmech.2019.02.051 HepG2 1
30826510 10.1016/j.ejmech.2019.02.051 Enterococcus faecalis 1
30826510 10.1016/j.ejmech.2019.02.051 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine