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Compound Detail

CHEMBL395485

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COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395485
Phase Preclinical
Structure Type MOL
InChI Key DTFUDRWQOPLJNB-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

425.1
MW (Da)
3.95
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.70
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 C16H11Br2NO3
MW 425.08
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.61

Activity Summary

IC50 10 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Parkinson disease protein 7
CHEMBL5169188
 IC50 6.57 6.57 267.0 1
Jurkat
CHEMBL397
 IC50 6.23 6.23 590.0 1
U-937
CHEMBL612794
 IC50 5.74 5.74 1819.7 3
HCT-116
CHEMBL394
 IC50 5.59 5.59 2590.0 1
PC-3
CHEMBL390
 IC50 5.46 5.46 3500.0 1
A-375
CHEMBL613859
 IC50 5.33 5.33 4660.0 1
MCF7
CHEMBL387
 IC50 5.29 5.29 5180.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.28 5.28 5290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Parkinson disease protein 7 IC50 = 267.0 nM 6.57 Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia col... 34355187
Jurkat IC50 = 590.0 nM 6.23 Cytotoxicity against human Jurkat cells by MTS assay after 24 hrs 17887662
U-937 IC50 = 1830.0 nM 5.74 Cytotoxicity against human U937 cells by MTS assay after 24 hrs 17887662
U-937 IC50 = 1819.7 nM 5.74 Anticancer activity against human U937 cells by MTS assay 20056518
U-937 IC50 = 1830.0 nM 5.74 Cytotoxicity against human U937 cells 21306903
HCT-116 IC50 = 2590.0 nM 5.59 Cytotoxicity against human HCT116 cells by MTS assay after 24 hrs 17887662
PC-3 IC50 = 3500.0 nM 5.46 Cytotoxicity against human PC3 cells by MTS assay after 24 hrs 17887662
A-375 IC50 = 4660.0 nM 5.33 Cytotoxicity against human A375 cells by MTS assay after 24 hrs 17887662
MCF7 IC50 = 5180.0 nM 5.29 Cytotoxicity against human MCF7 cells by MTS assay after 24 hrs 17887662
NON-PROTEIN TARGET IC50 = 5290.0 nM 5.28 Cytotoxicity against human MD-MB-231 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
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
20056518 10.1016/j.ejmech.2009.12.010 U-937 1
21306903 10.1016/j.bmc.2011.01.015 U-937 1
34355187 10.1039/D1MD00062D Parkinson disease protein 7 1

Data from ChEMBL 36 via Core Engine