Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2430209

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Brc1ccc2[nH]cc(C(c3c[nH]c4ccc(Br)cc34)C3CCCCC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2430209
Phase Preclinical
Structure Type MOL
InChI Key GRKPFLWWDIENIZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

486.2
MW (Da)
7.89
ALogP
0
HBA
2
HBD
31.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22Br2N2
MW 486.25
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.13

Activity Summary

IC50 3 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.5 5.5 3200.0 1
MCF7
CHEMBL387
 IC50 5.39 5.39 4100.0 1
A549
CHEMBL392
 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 = 3200.0 nM 5.5 Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... -
MCF7 IC50 = 4100.0 nM 5.39 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs... -
A549 IC50 = 5500.0 nM 5.26 Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... -

Literature References

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

Data from ChEMBL 36 via Core Engine