Compound Detail

CHEMBL483991

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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	CHEMBL483991
Phase	Preclinical
Structure Type	MOL
InChI Key	LUZBJNWFEDHIPR-GFCCVEGCSA-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 6 meas. best 9.49

IC50 3 meas. best 9.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor CHEMBL4427	IC50	9.85	9.26	0.1	2
Prostaglandin D2 receptor CHEMBL4427	Ki	9.49	9.49	0.3	1
Prostaglandin E2 receptor EP3 subtype CHEMBL3710	Ki	6.07	6.07	851.0	1
Thromboxane A2 receptor CHEMBL2069	Ki	6.03	6.03	935.0	1
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	Ki	5.4	5.4	3975.0	1
Thromboxane A2 receptor CHEMBL2069	IC50	5.39	5.39	4040.0	1
Prostaglandin D2 receptor 2 CHEMBL5071	Ki	5.32	5.32	4789.0	1
Prostaglandin E2 receptor EP1 subtype CHEMBL1811	Ki	4.54	4.54	28500.0	1

Parameter	Value	Units	Species
CL	1.6	mL.min-1.kg-1	Rattus norvegicus
CL	4.0	mL.min-1.kg-1	Canis lupus familiaris
CL	21.0	mL.min-1.kg-1	Macaca fascicularis
CL	7.3	mL.min-1.kg-1	Saimiri
Cmax	28000.0	nM	Rattus norvegicus
Cmax	9000.0	nM	Canis lupus familiaris
Cmax	60.0	nM	Macaca fascicularis
Cmax	8500.0	nM	Saimiri
F	53.0	%	Rattus norvegicus
F	23.0	%	Canis lupus familiaris
F	4.0	%	Macaca fascicularis
F	43.0	%	Saimiri
T1/2	8.3	hr	Rattus norvegicus
T1/2	8.6	hr	Canis lupus familiaris
T1/2	13.8	hr	Macaca fascicularis
T1/2	1.4	hr	Saimiri

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor	IC50	=	0.14	nM	9.85	Antagonist activity at DP1 in washed human platelet assessed as inhibition of PG...	19307115
Prostaglandin D2 receptor	Ki	=	0.32	nM	9.49	Displacement of radioligand from human recombinant DP1 receptor expressed in HEK...	19307115
Prostaglandin D2 receptor	IC50	=	2.15	nM	8.67	Antagonist activity at DP1 in human platelet-rich plasma assessed as inhibition ...	19307115
Prostaglandin E2 receptor EP3 subtype	Ki	=	851.0	nM	6.07	Binding affinity to EP3 receptor	19307115
Thromboxane A2 receptor	Ki	=	935.0	nM	6.03	Displacement of radioligand from human recombinant TP receptor expressed in HEK2...	19307115
Prostaglandin E2 receptor EP2 subtype	Ki	=	3975.0	nM	5.4	Binding affinity to EP2 receptor	19307115
Thromboxane A2 receptor	IC50	=	4040.0	nM	5.39	Antagonist activity at TP1 in human platelet-rich plasma assessed as inhibition ...	19307115
Prostaglandin D2 receptor 2	Ki	=	4789.0	nM	5.32	Binding affinity to CRTH2 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	Rattus norvegicus	5
19307115	10.1016/j.bmcl.2009.03.010	Canis familiaris	5
19307115	10.1016/j.bmcl.2009.03.010	Cynomolgus monkey	5
19307115	10.1016/j.bmcl.2009.03.010	Saimiri	5
19307115	10.1016/j.bmcl.2009.03.010	Prostaglandin D2 receptor	3
19307115	10.1016/j.bmcl.2009.03.010	Thromboxane A2 receptor	2
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