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Compound Detail

CHEMBL244322

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Cc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244322
Phase Preclinical
Structure Type MOL
InChI Key ROACAUYKHASZRM-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

409.1
MW (Da)
4.25
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11Br2NO2
MW 409.08
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.76

Activity Summary

IC50 9 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.31 6.31 490.0 1
U-937
CHEMBL612794
 IC50 6.31 6.31 489.8 2
Parkinson disease protein 7
CHEMBL5169188
 IC50 6.17 6.17 676.0 1
HCT-116
CHEMBL394
 IC50 5.91 5.91 1220.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.72 5.72 1910.0 1
A-375
CHEMBL613859
 IC50 5.7 5.7 2000.0 1
PC-3
CHEMBL390
 IC50 5.34 5.34 4570.0 1
MCF7
CHEMBL387
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 490.0 nM 6.31 Cytotoxicity against human U937 cells by MTS assay after 24 hrs 17887662
Jurkat IC50 = 490.0 nM 6.31 Cytotoxicity against human Jurkat cells by MTS assay after 24 hrs 17887662
U-937 IC50 = 489.78 nM 6.31 Anticancer activity against human U937 cells by MTS assay 20056518
Parkinson disease protein 7 IC50 = 676.0 nM 6.17 Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia col... 34355187
HCT-116 IC50 = 1220.0 nM 5.91 Cytotoxicity against human HCT116 cells by MTS assay after 24 hrs 17887662
NON-PROTEIN TARGET IC50 = 1910.0 nM 5.72 Cytotoxicity against human MD-MB-231 cells by MTS assay after 24 hrs 17887662
A-375 IC50 = 2000.0 nM 5.7 Cytotoxicity against human A375 cells by MTS assay after 24 hrs 17887662
PC-3 IC50 = 4570.0 nM 5.34 Cytotoxicity against human PC3 cells by MTS assay after 24 hrs 17887662
MCF7 IC50 = 11000.0 nM 4.96 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 5
17887662 10.1021/jm0704189 Jurkat 1
17887662 10.1021/jm0704189 MCF7 1
17887662 10.1021/jm0704189 PC-3 1
17887662 10.1021/jm0704189 NON-PROTEIN TARGET 1
17887662 10.1021/jm0704189 HCT-116 1
17887662 10.1021/jm0704189 A-375 1
17887662 10.1021/jm0704189 Unchecked 1
20056518 10.1016/j.ejmech.2009.12.010 U-937 1
34355187 10.1039/D1MD00062D Parkinson disease protein 7 1

Data from ChEMBL 36 via Core Engine