Compound Detail

CHEMBL591504

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COc1c(Br)cc(/C=C2\SC(=O)NC2=O)cc1Br

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL591504
Phase	Preclinical
Structure Type	MOL
InChI Key	QXEKLTNOLUIGMQ-YWEYNIOJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.1

MW (Da)

3.54

ALogP

HBA

HBD

55.4

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transthyretin CHEMBL3194	IC50	6.52	6.52	301.0	2
Unchecked CHEMBL612545	IC50	6.52	6.52	301.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.19	5.19	6400.0	1
Insulin receptor CHEMBL1981	IC50	4.18	4.18	65300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transthyretin	IC50	=	301.0	nM	6.52	FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 smal...	-
Unchecked	IC50	=	301.0	nM	6.52	The FP assay: The FP assay was then adapted for HTS and used to screen a 120,00...	-
Transthyretin	IC50	=	301.0	nM	6.52	Fluorescence Polarization Binding Assay: Table 3: The FP assay was then adapted ...	-
Insulin-like growth factor 1 receptor	IC50	=	6400.0	nM	5.19	Inhibition of IGF1R by ELISA	20178321
Insulin receptor	IC50	=	65300.0	nM	4.18	Inhibition of IR by ELISA	20178321

PubMed	DOI	Target Context	# Activities
20178321	10.1021/jm901798e	Insulin-like growth factor 1 receptor	1
20178321	10.1021/jm901798e	Insulin receptor	1
20178321	10.1021/jm901798e	MCF7	1

Data from ChEMBL 36 via Core Engine