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Compound Detail

CHEMBL2430216

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CCCCCCCC(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2430216
Phase Preclinical
Structure Type MOL
InChI Key GVERUYZUNSDJHT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

502.3
MW (Da)
8.67
ALogP
0
HBA
2
HBD
31.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26Br2N2
MW 502.29
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness 0.11

Activity Summary

IC50 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.89 5.89 1300.0 1
A549
CHEMBL392
 IC50 5.46 5.46 3500.0 1
MCF7
CHEMBL387
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1300.0 nM 5.89 Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... -
A549 IC50 = 3500.0 nM 5.46 Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... -
MCF7 IC50 = 5500.0 nM 5.26 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0764-4 Staphylococcus aureus 2
- 10.1039/C2MD20098H HeLa 2
- 10.1007/s00044-013-0764-4 Pseudomonas aeruginosa 1
- 10.1007/s00044-013-0764-4 Escherichia coli 1
- 10.1007/s00044-013-0764-4 Enterococcus faecalis 1
- 10.1039/C2MD20098H MCF7 1
- 10.1039/C2MD20098H A549 1

Data from ChEMBL 36 via Core Engine