Compound Detail

CHEMBL4797732

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C/C=C/C=C/C(=O)OCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2cc3cc(COC(C)=O)oc3cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4797732
Phase	Preclinical
Structure Type	MOL
InChI Key	AFGYTTJJUBBCQL-WTZYCGNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

563.6

MW (Da)

4.97

ALogP

HBA

HBD

122.5

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HaCaT CHEMBL614392	IC50	9.22	9.22	0.6	1
HEK293 CHEMBL614818	IC50	8.52	8.52	3.0	1
BXPC-3 CHEMBL614530	IC50	7.8	7.8	16.0	1
COLO357 CHEMBL614778	IC50	7.8	7.8	16.0	1
Unchecked CHEMBL612545	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HaCaT	IC50	=	0.6	nM	9.22	Cytotoxicity against human HaCaT cells assessed as inhibition of cell growth inc...	33479669
HEK293	IC50	=	3.0	nM	8.52	Cytotoxicity against human HEK293 cells assessed as inhibition of cell growth in...	33479669
COLO357	IC50	=	16.0	nM	7.8	Cytotoxicity against human COLO-357 cells assessed as inhibition of cell growth ...	33479669
BXPC-3	IC50	=	16.0	nM	7.8	Cytotoxicity against human BxPC-3 cells assessed as inhibition of cell growth in...	33479669
Unchecked	IC50	=	10000.0	nM	5.0	Cytotoxicity against human L929 cells assessed as inhibition of cell growth incu...	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