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

CHEMBL4074762

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(OC)c(OC)cc1/C=C/C(=O)/C=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074762
Phase Preclinical
Structure Type MOL
InChI Key CTOXFUXYMHMIBE-WFYKWJGLSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
6.15
ALogP
5
HBA
0
HBD
49.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26FNO4
MW 471.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.65

Activity Summary

IC50 5 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4T1
CHEMBL612589
 IC50 4.6 4.6 25170.0 1
BT-549
CHEMBL614072
 IC50 4.6 4.6 25120.0 1
HeLa
CHEMBL399
 IC50 4.51 4.51 30660.0 1
HGC-27
CHEMBL1075463
 IC50 4.4 4.4 40190.0 1
A549
CHEMBL392
 IC50 4.3 4.3 50120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BT-549 IC50 = 25120.0 nM 4.6 Antiproliferative activity against human BT549 cells after 48 hrs by MTT assay 28038323
4T1 IC50 = 25170.0 nM 4.6 Antiproliferative activity against mouse 4T1 cells after 48 hrs by MTT assay 28038323
HeLa IC50 = 30660.0 nM 4.51 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 28038323
HGC-27 IC50 = 40190.0 nM 4.4 Antiproliferative activity against human HGC27 cells after 48 hrs by MTT assay 28038323
A549 IC50 = 50120.0 nM 4.3 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28038323

Literature References

PubMed DOI Target Context # Activities
28038323 10.1016/j.ejmech.2016.12.043 A549 1
28038323 10.1016/j.ejmech.2016.12.043 MDA-MB-231 1
28038323 10.1016/j.ejmech.2016.12.043 BT-549 1
28038323 10.1016/j.ejmech.2016.12.043 4T1 1
28038323 10.1016/j.ejmech.2016.12.043 PC-3 1
28038323 10.1016/j.ejmech.2016.12.043 DU-145 1
28038323 10.1016/j.ejmech.2016.12.043 HGC-27 1
28038323 10.1016/j.ejmech.2016.12.043 HeLa 1

Data from ChEMBL 36 via Core Engine