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

CHEMBL2403796

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=c1c(O)c(-c2ccc(Br)cc2)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403796
Phase Preclinical
Structure Type MOL
InChI Key GKEWBRFPQGHVQI-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

317.1
MW (Da)
3.93
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9BrO3
MW 317.14
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.43

Activity Summary

IC50 4 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.48 5.335 3300.0 2
HCT-116
CHEMBL394
 IC50 5.34 5.34 4600.0 1
Raji
CHEMBL614628
 IC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 25014747
HCT-116 IC50 = 4600.0 nM 5.34 Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs ... 23771043
Raji IC50 = 5800.0 nM 5.24 Cytotoxicity against human Raji cells after 72 hrs by MTT assay 25014747
NON-PROTEIN TARGET IC50 = 6500.0 nM 5.19 Cytotoxicity against human HL60/MX1 cells after 72 hrs by MTT assay 25014747

Literature References

PubMed DOI Target Context # Activities
25014747 10.1016/j.ejmech.2014.07.010 HL-60 58
25014747 10.1016/j.ejmech.2014.07.010 U-937 51
25014747 10.1016/j.ejmech.2014.07.010 MOLT-3 13
23771043 10.1016/j.ejmech.2013.04.064 HCT-116 11
25014747 10.1016/j.ejmech.2014.07.010 NON-PROTEIN TARGET 4
25014747 10.1016/j.ejmech.2014.07.010 Raji 1
25014747 10.1016/j.ejmech.2014.07.010 Mitogen-activated protein kinase; ERK1/ERK2 1
25014747 10.1016/j.ejmech.2014.07.010 c-Jun N-terminal kinase, JNK 1
25014747 10.1016/j.ejmech.2014.07.010 MAP kinase p38 1

Data from ChEMBL 36 via Core Engine