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

CHEMBL5432723

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
Brc1ccc(-c2ncnc3c2ncn3C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5432723
Phase Preclinical
Structure Type MOL
InChI Key QMDWEHIDUCYWOW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

343.2
MW (Da)
4.37
ALogP
4
HBA
0
HBD
43.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15BrN4
MW 343.23
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.63

Activity Summary

IC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 4.8 4.8 16000.0 1
MCF7
CHEMBL387
 IC50 4.25 4.25 56100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 16000.0 nM 4.8 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38107180
MCF7 IC50 = 56100.0 nM 4.25 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 38107180

Literature References

PubMed DOI Target Context # Activities
38107180 10.1039/d3md00440f Huh-7 1
38107180 10.1039/d3md00440f HCT-116 1
38107180 10.1039/d3md00440f MCF7 1

Data from ChEMBL 36 via Core Engine