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

CHEMBL455888

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=C1C2=C(C3=NCCc4c(Br)[nH]c1c43)C1(C=CN2)C=C(Br)C(O)C(Br)=C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455888
Phase Preclinical
Structure Type MOL
InChI Key VCBOKXIVCCHFSL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

542.0
MW (Da)
3.61
ALogP
4
HBA
3
HBD
77.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H12Br3N3O2
MW 542.02
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 2.66

Activity Summary

IC50 1 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.65 6.65 222.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 222.0 nM 6.65 Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay 15332840

Literature References

PubMed DOI Target Context # Activities
15332840 10.1021/np034084b HCT-116 1

Data from ChEMBL 36 via Core Engine