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Compound Detail

CHEMBL4572642

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O=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)C(O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4572642
Phase Preclinical
Structure Type MOL
InChI Key BKKOAXSJYPKYQV-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
3.51
ALogP
6
HBA
2
HBD
118.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O6
MW 398.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.50

Activity Summary

IC50 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.3 8.3 5.0 1
HepG2
CHEMBL395
 IC50 8.11 8.11 7.7 1
NFS-60
CHEMBL614199
 IC50 8.11 8.11 7.8 1
WI-38
CHEMBL614391
 IC50 7.07 7.07 84.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5.01 nM 8.3 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 30826510
NFS-60 IC50 = 7.8 nM 8.11 Cytotoxicity against mouse NFS60 cells assessed as cell growth inhibition incuba... 30826510
HepG2 IC50 = 7.7 nM 8.11 Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba... 30826510
WI-38 IC50 = 84.4 nM 7.07 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 MCF7 13
30826510 10.1016/j.ejmech.2019.02.051 NFS-60 12
30826510 10.1016/j.ejmech.2019.02.051 HepG2 12
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 Enterococcus faecalis 1
30826510 10.1016/j.ejmech.2019.02.051 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine