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

CHEMBL4856464

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
Cc1coc2c1C(=O)C(=O)c1cc(Cl)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856464
Phase Preclinical
Structure Type MOL
InChI Key HYPOAWNUCCMHLW-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

246.7
MW (Da)
3.29
ALogP
3
HBA
0
HBD
47.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H7ClO3
MW 246.65
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.87

Activity Summary

IC50 6 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.89 5.89 1290.0 1
HeLa
CHEMBL399
 IC50 5.81 5.81 1550.0 1
A549
CHEMBL392
 IC50 5.75 5.75 1780.0 1
MGC-803
CHEMBL3706566
 IC50 5.64 5.64 2280.0 1
U-937
CHEMBL612794
 IC50 5.6 5.6 2530.0 1
MCF7
CHEMBL387
 IC50 5.35 5.35 4450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 1290.0 nM 5.89 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 34333396
HeLa IC50 = 1550.0 nM 5.81 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 34333396
A549 IC50 = 1780.0 nM 5.75 Antiproliferative activity against human A549 cells assessed as reduction in cel... 34333396
MGC-803 IC50 = 2280.0 nM 5.64 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34333396
U-937 IC50 = 2530.0 nM 5.6 Antiproliferative activity against human U-937 cells assessed as reduction in ce... 34333396
MCF7 IC50 = 4450.0 nM 5.35 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 34333396

Literature References

PubMed DOI Target Context # Activities
34333396 10.1016/j.ejmech.2021.113708 HepG2 1
34333396 10.1016/j.ejmech.2021.113708 HeLa 1
34333396 10.1016/j.ejmech.2021.113708 MCF7 1
34333396 10.1016/j.ejmech.2021.113708 MGC-803 1
34333396 10.1016/j.ejmech.2021.113708 U-937 1
34333396 10.1016/j.ejmech.2021.113708 A549 1

Data from ChEMBL 36 via Core Engine