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Compound Detail

CHEMBL396016

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CC(C)CCN1C(=O)C(=O)c2cc(Br)cc(Br)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396016
Phase Preclinical
Structure Type MOL
InChI Key DCERMHHLGAAWJY-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

375.1
MW (Da)
3.79
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.75
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 C13H13Br2NO2
MW 375.06
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.47

Activity Summary

IC50 4 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.62 5.62 2398.8 2
Jurkat
CHEMBL397
 IC50 5.46 5.46 3470.0 1
MCF7
CHEMBL387
 IC50 5.13 5.13 7490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 2400.0 nM 5.62 Cytotoxicity against human U937 cells by MTS assay after 24 hrs 17887662
U-937 IC50 = 2398.83 nM 5.62 Anticancer activity against human U937 cells by MTS assay 20056518
Jurkat IC50 = 3470.0 nM 5.46 Cytotoxicity against human Jurkat cells by MTS assay after 24 hrs 17887662
MCF7 IC50 = 7490.0 nM 5.13 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 2
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