Compound Detail

CHEMBL4472710

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COC(=O)c1cccc(/C=C/C(=O)c2ccc(CO)c(Br)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4472710
Phase	Preclinical
Structure Type	MOL
InChI Key	LFVVIVJGWWBLKR-VMPITWQZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.2

MW (Da)

3.62

ALogP

HBA

HBD

63.6

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein disulfide-isomerase CHEMBL5422	IC50	6.89	6.89	130.0	1
U-87 MG CHEMBL614247	IC50	4.87	4.87	13600.0	1
Unchecked CHEMBL612545	IC50	4.76	4.76	17200.0	1
A 172 CHEMBL614512	IC50	4.69	4.69	20600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein disulfide-isomerase	IC50	=	130.0	nM	6.89	Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherich...	30759340
U-87 MG	IC50	=	13600.0	nM	4.87	Cytotoxicity against human U87MG cells assessed as inhibition of cell growth mea...	30759340
Unchecked	IC50	=	17200.0	nM	4.76	Cytotoxicity against human NU04 cells assessed as inhibition of cell growth meas...	30759340
A 172	IC50	=	20600.0	nM	4.69	Cytotoxicity against human A172 cells assessed as inhibition of cell growth meas...	30759340

PubMed	DOI	Target Context	# Activities
30759340	10.1021/acs.jmedchem.8b01951	U-87 MG	2
30759340	10.1021/acs.jmedchem.8b01951	Protein disulfide-isomerase	1
30759340	10.1021/acs.jmedchem.8b01951	Unchecked	1
30759340	10.1021/acs.jmedchem.8b01951	A 172	1

Data from ChEMBL 36 via Core Engine