Compound Detail

CHEMBL4789567

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COC(=O)c1ccc2c(c1)[C@@H](NC(=O)COC(=O)CC(C)SC[C@@H](NC(C)=O)C(=O)OC)CCc1cc(OC)c(OC)c(OC)c1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4789567
Phase	Preclinical
Structure Type	MOL
InChI Key	HYBOQIFCJLLYNB-FDPJYKKHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

660.7

MW (Da)

3.00

ALogP

HBA

HBD

164.8

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HaCaT CHEMBL614392	IC50	7.8	7.8	16.0	1
BXPC-3 CHEMBL614530	IC50	7.8	7.8	16.0	1
HEK293 CHEMBL614818	IC50	7.8	7.8	16.0	1
COLO357 CHEMBL614778	IC50	7.1	7.1	80.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BXPC-3	IC50	=	16.0	nM	7.8	Cytotoxicity against human BxPC-3 cells assessed as inhibition of cell growth in...	33479669
HaCaT	IC50	=	16.0	nM	7.8	Cytotoxicity against human HaCaT cells assessed as inhibition of cell growth inc...	33479669
HEK293	IC50	=	16.0	nM	7.8	Cytotoxicity against human HEK293 cells assessed as inhibition of cell growth in...	33479669
COLO357	IC50	=	80.0	nM	7.1	Cytotoxicity against human COLO-357 cells assessed as inhibition of cell growth ...	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