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Compound Detail

CHEMBL4542198

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CCC(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4542198
Phase Preclinical
Structure Type MOL
InChI Key UODBVPNUZLRJER-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
3.19
ALogP
5
HBA
1
HBD
98.5
PSA (Ų)
0.51
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 C16H20N2O5
MW 320.35
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.51

Activity Summary

IC50 4 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NFS-60
CHEMBL614199
 IC50 8.19 8.19 6.4 1
MCF7
CHEMBL387
 IC50 7.85 7.85 14.1 1
HepG2
CHEMBL395
 IC50 7.67 7.67 21.5 1
WI-38
CHEMBL614391
 IC50 7.35 7.35 44.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NFS-60 IC50 = 6.4 nM 8.19 Cytotoxicity against mouse NFS60 cells assessed as cell growth inhibition incuba... 30826510
MCF7 IC50 = 14.1 nM 7.85 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 30826510
HepG2 IC50 = 21.5 nM 7.67 Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba... 30826510
WI-38 IC50 = 44.6 nM 7.35 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 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 Staphylococcus aureus 1
30826510 10.1016/j.ejmech.2019.02.051 Enterococcus faecalis 1
30826510 10.1016/j.ejmech.2019.02.051 Pseudomonas aeruginosa 1
30826510 10.1016/j.ejmech.2019.02.051 Escherichia coli 1
30826510 10.1016/j.ejmech.2019.02.051 Candida albicans 1

Data from ChEMBL 36 via Core Engine