Compound Detail

CHEMBL3425948

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COc1cccc(-c2ccc(C(=O)NC3CCN(CC(F)(F)F)CC3)cn2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3425948
Phase	Preclinical
Structure Type	MOL
InChI Key	KJXMFUFGGQJXRP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.4

MW (Da)

3.51

ALogP

HBA

HBD

54.5

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.22

Kd 2 meas. best 7.92

EC50 1 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hematopoietic prostaglandin D synthase CHEMBL5879	Kd	7.92	7.64	12.0	2
Hematopoietic prostaglandin D synthase CHEMBL5879	IC50	7.22	6.95	60.0	2
Hematopoietic prostaglandin D synthase CHEMBL5879	EC50	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hematopoietic prostaglandin D synthase	Kd	=	12.0	nM	7.92	Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titr...	25978964
Hematopoietic prostaglandin D synthase	Kd	=	44.0	nM	7.36	Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyra...	25978964
Hematopoietic prostaglandin D synthase	IC50	=	60.0	nM	7.22	Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GS...	25978964
Hematopoietic prostaglandin D synthase	EC50	=	130.0	nM	6.89	Inhibition HPGDS in human MEG01 cells assessed as reduction in PGD2 production i...	25978964
Hematopoietic prostaglandin D synthase	IC50	=	210.0	nM	6.68	Inhibition fluorescein-conjugated ligand binding to human HPGDS expressed in Esc...	25978964

PubMed	DOI	Target Context	# Activities
25978964	10.1016/j.bmcl.2015.04.065	Hematopoietic prostaglandin D synthase	5
25978964	10.1016/j.bmcl.2015.04.065	No relevant target	1

Data from ChEMBL 36 via Core Engine