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

CHEMBL2313431

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+](cc2c1OCC=C(C)C)CCc1cc2c(cc1-3)OCO2.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313431
Phase Preclinical
Structure Type MOL
InChI Key MDEYFLSJCDLCOG-UHFFFAOYSA-M
Parent Compound CHEMBL2365935
Active Moiety CHEMBL2365935
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
4.43
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24BrNO4
MW 470.36
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 1.50

Activity Summary

IC50 4 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.76 5.365 1750.0 2
HepG2
CHEMBL395
 IC50 5.5 5.415 3170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 1750.0 nM 5.76 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 23182088
HepG2 IC50 = 3170.0 nM 5.5 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 23182088
HepG2 IC50 = 4670.0 nM 5.33 Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay 23182088
HT-29 IC50 = 10760.0 nM 4.97 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