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

CHEMBL2297367

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
CN1C/C(=C\c2cccc(Br)c2)C(=O)/C(=C/c2cccc(Br)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2297367
Phase Preclinical
Structure Type MOL
InChI Key KHBXHLSTIOLHQI-GONBZBRSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

447.2
MW (Da)
5.19
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17Br2NO
MW 447.17
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.48

Activity Summary

IC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.48 5.48 3300.0 1
L1210
CHEMBL386
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 3300.0 nM 5.48 Cytotoxicity against Mus musculus (mouse) B16 cells assessed as growth inhibitio... -
L1210 IC50 = 5000.0 nM 5.3 Cytotoxicity against Mus musculus (mouse) L1210 cells assessed as growth inhibit... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0557-9 L1210 1
- 10.1007/s00044-013-0557-9 B16 1
29223100 10.1016/j.ejmech.2017.11.048 Nuclear factor erythroid 2-related factor 2 1
29223100 10.1016/j.ejmech.2017.11.048 Luciferin 4-monooxygenase 1

Data from ChEMBL 36 via Core Engine