Compound Detail

CHEMBL426387

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O=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL426387
Phase	Preclinical
Structure Type	MOL
InChI Key	XSQAICBCYIFUQS-GFCCVEGCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.7

MW (Da)

5.75

ALogP

HBA

HBD

42.2

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 9.08

IC50 3 meas. best 9.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor CHEMBL4427	IC50	9.59	8.615	0.3	2
Thromboxane A2 receptor CHEMBL2069	Ki	9.08	9.08	0.8	1
Prostaglandin D2 receptor CHEMBL4427	Ki	8.82	8.82	1.5	1
Thromboxane A2 receptor CHEMBL2069	IC50	7.1	7.1	80.0	1
Prostacyclin receptor CHEMBL1995	Ki	6.4	6.4	400.0	1
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	Ki	6.39	6.39	410.0	1
Prostaglandin E2 receptor EP3 subtype CHEMBL3710	Ki	6.33	6.33	470.0	1
Prostaglandin E2 receptor EP1 subtype CHEMBL1811	Ki	5.36	5.36	4400.0	1
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	Ki	5.36	5.36	4400.0	1
Prostaglandin F2-alpha receptor CHEMBL1987	Ki	4.85	4.85	14000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor	IC50	=	0.26	nM	9.59	Activity at human DP receptor in washed platelets assessed as inhibition of PGD2...	17300164
Thromboxane A2 receptor	Ki	=	0.84	nM	9.08	Binding affinity to human TP receptor expressed in HEK293 cells	17300164
Prostaglandin D2 receptor	Ki	=	1.5	nM	8.82	Binding affinity to human DP receptor expressed in HEK293 cells	17300164
Prostaglandin D2 receptor	IC50	=	23.0	nM	7.64	Activity at human DP receptor in platelet rich plasma assessed as inhibition of ...	17300164
Thromboxane A2 receptor	IC50	=	80.0	nM	7.1	Activity at human TP receptor in platelet rich plasma assessed as inhibition U44...	17300164
Prostacyclin receptor	Ki	=	400.0	nM	6.4	Binding affinity to human IP receptor expressed in HEK293 cells	17300164
Prostaglandin E2 receptor EP2 subtype	Ki	=	410.0	nM	6.39	Binding affinity to human EP2 receptor expressed in HEK293 cells	17300164
Prostaglandin E2 receptor EP3 subtype	Ki	=	470.0	nM	6.33	Binding affinity to human EP3 receptor expressed in HEK293 cells	17300164
Prostaglandin E2 receptor EP1 subtype	Ki	=	4400.0	nM	5.36	Binding affinity to human EP1 receptor expressed in HEK293 cells	17300164
Prostaglandin E2 receptor EP4 subtype	Ki	=	4400.0	nM	5.36	Binding affinity to human EP4 receptor expressed in HEK293 cells	17300164
Prostaglandin F2-alpha receptor	Ki	=	14000.0	nM	4.85	Binding affinity to human FP receptor expressed in HEK293 cells	17300164

PubMed	DOI	Target Context	# Activities
17300164	10.1021/jm0603668	Prostaglandin D2 receptor	3
17300164	10.1021/jm0603668	Thromboxane A2 receptor	2
17300164	10.1021/jm0603668	Unchecked	2
17300164	10.1021/jm0603668	Prostaglandin E2 receptor EP1 subtype	1
17300164	10.1021/jm0603668	Prostaglandin E2 receptor EP2 subtype	1
17300164	10.1021/jm0603668	Prostaglandin E2 receptor EP3 subtype	1
17300164	10.1021/jm0603668	Prostaglandin E2 receptor EP4 subtype	1
17300164	10.1021/jm0603668	Prostaglandin F2-alpha receptor	1
17300164	10.1021/jm0603668	Prostacyclin receptor	1
17300164	10.1021/jm0603668	Hepatocyte	1

Data from ChEMBL 36 via Core Engine