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Compound Detail

CHEMBL396549

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O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2c(Br)cc(Br)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396549
Phase Preclinical
Structure Type MOL
InChI Key SWPISCWRAKMVOE-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

463.1
MW (Da)
4.96
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.59
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 C16H8Br2F3NO2
MW 463.05
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.93

Activity Summary

IC50 9 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.27 6.27 540.0 1
Jurkat
CHEMBL397
 IC50 6.16 6.16 690.0 1
U-937
CHEMBL612794
 IC50 6.1 6.1 794.3 2
HCT-116
CHEMBL394
 IC50 6.08 6.08 840.0 1
PC-3
CHEMBL390
 IC50 5.93 5.93 1170.0 1
A-375
CHEMBL613859
 IC50 5.9 5.9 1250.0 1
Parkinson disease protein 7
CHEMBL5169188
 IC50 5.62 5.62 2410.0 1
MCF7
CHEMBL387
 IC50 5.15 5.15 7130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 540.0 nM 6.27 Cytotoxicity against human MD-MB-231 cells by MTS assay after 24 hrs 17887662
Jurkat IC50 = 690.0 nM 6.16 Cytotoxicity against human Jurkat cells by MTS assay after 24 hrs 17887662
U-937 IC50 = 800.0 nM 6.1 Cytotoxicity against human U937 cells by MTS assay after 24 hrs 17887662
U-937 IC50 = 794.33 nM 6.1 Anticancer activity against human U937 cells by MTS assay 20056518
HCT-116 IC50 = 840.0 nM 6.08 Cytotoxicity against human HCT116 cells by MTS assay after 24 hrs 17887662
PC-3 IC50 = 1170.0 nM 5.93 Cytotoxicity against human PC3 cells by MTS assay after 24 hrs 17887662
A-375 IC50 = 1250.0 nM 5.9 Cytotoxicity against human A375 cells by MTS assay after 24 hrs 17887662
Parkinson disease protein 7 IC50 = 2410.0 nM 5.62 Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia col... 34355187
MCF7 IC50 = 7130.0 nM 5.15 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 6
17887662 10.1021/jm0704189 Unchecked 3
17887662 10.1021/jm0704189 Caspase-3 2
17887662 10.1021/jm0704189 Caspase-7 2
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
34355187 10.1039/D1MD00062D Parkinson disease protein 7 1

Data from ChEMBL 36 via Core Engine