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Compound Detail

CHEMBL3347632

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CCCCCCCC(c1c[nH]c2ccc([N+](=O)[O-])cc12)c1c[nH]c2ccc([N+](=O)[O-])cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3347632
Phase Preclinical
Structure Type MOL
InChI Key WZAXSWKYBSBCEZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
6.96
ALogP
4
HBA
2
HBD
117.9
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O4
MW 434.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.20

Activity Summary

IC50 3 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.24 5.24 5800.0 1
A549
CHEMBL392
 IC50 4.9 4.9 12500.0 1
HeLa
CHEMBL399
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5800.0 nM 5.24 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs... -
A549 IC50 = 12500.0 nM 4.9 Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... -
HeLa IC50 = 35000.0 nM 4.46 Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD20098H MCF7 1
- 10.1039/C2MD20098H HeLa 1
- 10.1039/C2MD20098H A549 1

Data from ChEMBL 36 via Core Engine