Compound Detail

CHEMBL4483092

Enter ChEMBL ID:

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

CN(C)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4483092
Phase	Preclinical
Structure Type	MOL
InChI Key	WFHUGYPJIZZZIQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

516.5

MW (Da)

7.03

ALogP

HBA

HBD

77.1

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 4.55

IC50 1 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-dependent Clp protease proteolytic subunit CHEMBL3341578	IC50	6.22	6.22	600.0	1
HepG2 CHEMBL395	EC50	4.55	4.55	28400.0	1
A549 CHEMBL392	EC50	4.18	4.18	65600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-dependent Clp protease proteolytic subunit	IC50	=	600.0	nM	6.22	Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia...	30571121
HepG2	EC50	=	28400.0	nM	4.55	Cytotoxicity against human HepG2 cells after 48 hrs by CellTiter-Glo assay	30571121
A549	EC50	=	65600.0	nM	4.18	Cytotoxicity against human A549 cells after 48 hrs by CellTiter-Glo assay	30571121

PubMed	DOI	Target Context	# Activities
30571121	10.1021/acs.jmedchem.8b01466	ATP-dependent Clp protease proteolytic subunit	3
30571121	10.1021/acs.jmedchem.8b01466	HeLa	1
30571121	10.1021/acs.jmedchem.8b01466	HepG2	1
30571121	10.1021/acs.jmedchem.8b01466	A549	1
30571121	10.1021/acs.jmedchem.8b01466	Chymotrypsinogen A	1

Data from ChEMBL 36 via Core Engine