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

CHEMBL4207320

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
COc1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207320
Phase Preclinical
Structure Type MOL
InChI Key IJQWQLUPCFURLQ-IBGZPJMESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

543.5
MW (Da)
5.83
ALogP
6
HBA
3
HBD
92.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28F3N3O5
MW 543.54
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 0.05

Activity Summary

IC50 3 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.34 4.34 45860.0 1
HeLa
CHEMBL399
 IC50 4.31 4.31 48990.0 1
MGC-803
CHEMBL3706566
 IC50 4.24 4.24 57270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 45860.0 nM 4.34 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 29103873
HeLa IC50 = 48990.0 nM 4.31 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 29103873
MGC-803 IC50 = 57270.0 nM 4.24 Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay 29103873

Literature References

PubMed DOI Target Context # Activities
29103873 10.1016/j.bmc.2017.10.027 HepG2 1
29103873 10.1016/j.bmc.2017.10.027 HeLa 1
29103873 10.1016/j.bmc.2017.10.027 MGC-803 1

Data from ChEMBL 36 via Core Engine