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

CHEMBL4873968

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
O=C1N=C(NN2Cc3ccccc3N=C2c2ccccc2)S/C1=C/c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4873968
Phase Preclinical
Structure Type MOL
InChI Key NBPQFVRYWBCCNL-KGENOOAVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

489.4
MW (Da)
5.52
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17BrN4OS
MW 489.40
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.85

Activity Summary

IC50 2 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.64 5.64 2300.0 1
A549
CHEMBL392
 IC50 4.67 4.67 21300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2300.0 nM 5.64 Cytotoxicity against human MCF7 cells incubated for 2 to 4 hrs by MTT assay 33771586
A549 IC50 = 21300.0 nM 4.67 Cytotoxicity against human A549 cells incubated for 2 to 4 hrs by MTT assay 33771586

Literature References

PubMed DOI Target Context # Activities
33771586 10.1016/j.bmcl.2021.127987 A549 1
33771586 10.1016/j.bmcl.2021.127987 MCF7 1

Data from ChEMBL 36 via Core Engine