Compound Detail

CHEMBL4740897

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C=CC(=O)NCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(C(=O)OC)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4740897
Phase	Preclinical
Structure Type	MOL
InChI Key	ICQZFAQZGVTOPI-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.5

MW (Da)

2.57

ALogP

HBA

HBD

112.2

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HaCaT CHEMBL614392	IC50	7.1	7.1	80.0	1
BXPC-3 CHEMBL614530	IC50	7.1	7.1	80.0	1
COLO357 CHEMBL614778	IC50	6.4	6.4	400.0	1
HEK293 CHEMBL614818	IC50	6.4	6.4	400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BXPC-3	IC50	=	80.0	nM	7.1	Cytotoxicity against human BxPC-3 cells assessed as inhibition of cell growth in...	33479669
HaCaT	IC50	=	80.0	nM	7.1	Cytotoxicity against human HaCaT cells assessed as inhibition of cell growth inc...	33479669
COLO357	IC50	=	400.0	nM	6.4	Cytotoxicity against human COLO-357 cells assessed as inhibition of cell growth ...	33479669
HEK293	IC50	=	400.0	nM	6.4	Cytotoxicity against human HEK293 cells assessed as inhibition of cell growth in...	33479669

PubMed	DOI	Target Context	# Activities
33479669	10.1039/d0md00060d	COLO357	1
33479669	10.1039/d0md00060d	BXPC-3	1
33479669	10.1039/d0md00060d	HaCaT	1
33479669	10.1039/d0md00060d	HEK293	1
33479669	10.1039/d0md00060d	Unchecked	1

Data from ChEMBL 36 via Core Engine