Compound Detail

CHEMBL1233897

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O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(-c2cccc(F)c2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1233897
Phase	Preclinical
Structure Type	MOL
InChI Key	LPUCBGGXXIUBAZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.4

MW (Da)

3.64

ALogP

HBA

HBD

45.2

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 8.02

EC50 1 meas. best 7.46

IC50 1 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hematopoietic prostaglandin D synthase CHEMBL5879	Kd	8.02	7.86	9.5	2
Hematopoietic prostaglandin D synthase CHEMBL5879	EC50	7.46	7.46	35.0	1
Hematopoietic prostaglandin D synthase CHEMBL5879	IC50	6.7	6.7	200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hematopoietic prostaglandin D synthase	Kd	=	9.5	nM	8.02	Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyra...	25978964
Hematopoietic prostaglandin D synthase	Kd	=	20.0	nM	7.7	Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titr...	25978964
Hematopoietic prostaglandin D synthase	EC50	=	35.0	nM	7.46	Inhibition HPGDS in human MEG01 cells assessed as reduction in PGD2 production i...	25978964
Hematopoietic prostaglandin D synthase	IC50	=	200.0	nM	6.7	Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GS...	25978964

PubMed	DOI	Target Context	# Activities
25978964	10.1016/j.bmcl.2015.04.065	Hematopoietic prostaglandin D synthase	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
25978964	10.1016/j.bmcl.2015.04.065	No relevant target	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine