Compound Detail

CHEMBL3806163

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COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3806163
Phase	Preclinical
Structure Type	MOL
InChI Key	GMBPALAESNNJFY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.5

MW (Da)

3.22

ALogP

HBA

HBD

83.9

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.77

EC50 1 meas. best 9.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154	IC50	9.77	9.77	0.2	1
Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164	IC50	9.7	9.7	0.2	1
Tankyrase 1/2 CHEMBL3038515	EC50	9.66	9.66	0.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Poly [ADP-ribose] polymerase tankyrase-2	IC50	=	0.17	nM	9.77	Inhibition of GST-tagged TNKS2 (873 to 1166 residues) (unknown origin) autoparsy...	26985304
Poly [ADP-ribose] polymerase tankyrase-1	IC50	=	0.2	nM	9.7	Inhibition of GST-tagged TNKS1 (1023 to 1327 residues) (unknown origin) autopars...	26985304
Tankyrase 1/2	EC50	=	0.22	nM	9.66	Inhibition of tankyrase in human DLD1 cells assessed as increase in axin2 level ...	26985304

PubMed	DOI	Target Context	# Activities
26985304	10.1021/acsmedchemlett.6b00017	Tankyrase 1/2	1
26985304	10.1021/acsmedchemlett.6b00017	Poly [ADP-ribose] polymerase tankyrase-2	1
26985304	10.1021/acsmedchemlett.6b00017	Poly [ADP-ribose] polymerase tankyrase-1	1

Data from ChEMBL 36 via Core Engine