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Compound Detail

CHEMBL395486

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O=C1C(=O)N(Cc2ccccc2[N+](=O)[O-])c2c(Br)cc(Br)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395486
Phase Preclinical
Structure Type MOL
InChI Key SXWARTPFLUCWOQ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

440.1
MW (Da)
3.85
ALogP
4
HBA
0
HBD
80.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H8Br2N2O4
MW 440.05
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.07

Activity Summary

IC50 3 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.64 5.64 2270.0 2
MCF7
CHEMBL387
 IC50 5.5 5.5 3180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 2270.0 nM 5.64 Cytotoxicity against human U937 cells by MTS assay after 24 hrs 17887662
U-937 IC50 = 2290.87 nM 5.64 Anticancer activity against human U937 cells by MTS assay 20056518
MCF7 IC50 = 3180.0 nM 5.5 Cytotoxicity against human MCF7 cells by MTS assay after 24 hrs 17887662

Literature References

PubMed DOI Target Context # Activities
17887662 10.1021/jm0704189 U-937 1
17887662 10.1021/jm0704189 Jurkat 1
17887662 10.1021/jm0704189 MCF7 1
20056518 10.1016/j.ejmech.2009.12.010 U-937 1

Data from ChEMBL 36 via Core Engine