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

CHEMBL2313432

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
COc1ccc2cc3[n+](cc2c1OC/C=C(\C)CCC=C(C)C)CCc1cc2c(cc1-3)OCO2.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313432
Phase Preclinical
Structure Type MOL
InChI Key QBUORAYFBGUZLF-DOELHFPHSA-M
Parent Compound CHEMBL2365997
Active Moiety CHEMBL2365997
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
6.16
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32BrNO4
MW 538.48
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 1.73

Activity Summary

IC50 4 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.85 6.385 140.0 2
HepG2
CHEMBL395
 IC50 6.77 6.725 170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 140.0 nM 6.85 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 23182088
HepG2 IC50 = 170.0 nM 6.77 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 23182088
HepG2 IC50 = 210.0 nM 6.68 Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay 23182088
HT-29 IC50 = 1210.0 nM 5.92 Cytotoxicity against human HT-29 cells after 24 hrs by MTT assay 23182088

Literature References

PubMed DOI Target Context # Activities
23182088 10.1016/j.bmcl.2012.10.098 HT-29 2
23182088 10.1016/j.bmcl.2012.10.098 HepG2 2

Data from ChEMBL 36 via Core Engine