Compound Detail

CHEMBL484778

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CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL484778
Phase	Preclinical
Structure Type	MOL
InChI Key	LUZBJNWFEDHIPR-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.4

MW (Da)

6.58

ALogP

HBA

HBD

55.1

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 9.19

IC50 2 meas. best 9.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor CHEMBL4427	IC50	9.66	8.98	0.2	2
Prostaglandin D2 receptor CHEMBL4427	Ki	9.19	9.19	0.6	1
Prostaglandin D2 receptor 2 CHEMBL5071	Ki	6.63	6.63	233.0	1
Prostaglandin E2 receptor EP3 subtype CHEMBL3710	Ki	6.15	6.15	710.0	1
Thromboxane A2 receptor CHEMBL2069	Ki	5.3	5.3	5039.0	1
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	Ki	5.18	5.18	6549.0	1
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	Ki	5.13	5.13	7323.0	1
Prostaglandin F2-alpha receptor CHEMBL1987	Ki	4.59	4.59	25700.0	1
Prostaglandin E2 receptor EP1 subtype CHEMBL1811	Ki	4.54	4.54	28500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor	IC50	=	0.22	nM	9.66	Antagonist activity at DP1 in washed human platelet assessed as inhibition of PG...	19307115
Prostaglandin D2 receptor	Ki	=	0.64	nM	9.19	Displacement of radioligand from human recombinant DP1 receptor expressed in HEK...	19307115
Prostaglandin D2 receptor	IC50	=	4.99	nM	8.3	Antagonist activity at DP1 in human platelet-rich plasma assessed as inhibition ...	19307115
Prostaglandin D2 receptor 2	Ki	=	233.0	nM	6.63	Binding affinity to CRTH2 receptor	19307115
Prostaglandin E2 receptor EP3 subtype	Ki	=	710.0	nM	6.15	Binding affinity to EP3 receptor	19307115
Thromboxane A2 receptor	Ki	=	5039.0	nM	5.3	Displacement of radioligand from human recombinant TP receptor expressed in HEK2...	19307115
Prostaglandin E2 receptor EP4 subtype	Ki	=	6549.0	nM	5.18	Binding affinity to EP4 receptor	19307115
Prostaglandin E2 receptor EP2 subtype	Ki	=	7323.0	nM	5.13	Binding affinity to EP2 receptor	19307115
Prostaglandin F2-alpha receptor	Ki	=	25700.0	nM	4.59	Binding affinity to FP receptor	19307115
Prostaglandin E2 receptor EP1 subtype	Ki	=	28500.0	nM	4.54	Binding affinity to EP1 receptor	19307115

PubMed	DOI	Target Context	# Activities
19307115	10.1016/j.bmcl.2009.03.010	Prostaglandin D2 receptor	3
19307115	10.1016/j.bmcl.2009.03.010	Thromboxane A2 receptor	1
19307115	10.1016/j.bmcl.2009.03.010	Prostaglandin E2 receptor EP1 subtype	1
19307115	10.1016/j.bmcl.2009.03.010	Prostaglandin E2 receptor EP2 subtype	1
19307115	10.1016/j.bmcl.2009.03.010	Prostaglandin E2 receptor EP3 subtype	1
19307115	10.1016/j.bmcl.2009.03.010	Prostaglandin E2 receptor EP4 subtype	1
19307115	10.1016/j.bmcl.2009.03.010	Prostaglandin F2-alpha receptor	1
19307115	10.1016/j.bmcl.2009.03.010	Prostacyclin receptor	1
19307115	10.1016/j.bmcl.2009.03.010	Prostaglandin D2 receptor 2	1

Data from ChEMBL 36 via Core Engine