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Compound Detail

CHEMBL388910

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O=C1C(=O)N(C/C=C/c2ccccc2)c2c(Br)cc(Br)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388910
Phase Preclinical
Structure Type MOL
InChI Key RCOOJYSKHVRBDN-QPJJXVBHSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

421.1
MW (Da)
4.45
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.69
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 C17H11Br2NO2
MW 421.09
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.29

Activity Summary

IC50 4 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.85 5.85 1420.0 1
U-937
CHEMBL612794
 IC50 5.63 5.625 2344.2 2
MCF7
CHEMBL387
 IC50 5.11 5.11 7810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 1420.0 nM 5.85 Cytotoxicity against human Jurkat cells by MTS assay after 24 hrs 17887662
U-937 IC50 = 2344.23 nM 5.63 Anticancer activity against human U937 cells by MTS assay 20056518
U-937 IC50 = 2370.0 nM 5.62 Cytotoxicity against human U937 cells by MTS assay after 24 hrs 17887662
MCF7 IC50 = 7810.0 nM 5.11 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
17887662 10.1021/jm0704189 Unchecked 1
20056518 10.1016/j.ejmech.2009.12.010 U-937 1

Data from ChEMBL 36 via Core Engine