Compound Detail

CHEMBL383484

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CC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL383484
Phase	Preclinical
Structure Type	MOL
InChI Key	YYVOCPXSWUYWAL-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.9

MW (Da)

4.45

ALogP

HBA

HBD

93.4

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 8.59

IC50 6 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor CHEMBL4427	IC50	8.7	8.4	2.0	4
Prostaglandin D2 receptor CHEMBL4427	Ki	8.59	8.59	2.6	3
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	Ki	6.64	6.64	230.0	2
Thromboxane A2 receptor CHEMBL2069	Ki	5.92	5.92	1200.0	2
Thromboxane A2 receptor CHEMBL2069	IC50	5.08	5.08	8400.0	2

Parameter	Value	Units	Species
CL	14.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	21000.0	nM	Rattus norvegicus
F	100.0	%	Rattus norvegicus
T1/2	1.4	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor	IC50	=	2.0	nM	8.7	Activity at DP receptor assessed as inhibition of PGD2-induced cAMP accumulation...	16529930
Prostaglandin D2 receptor	IC50	=	2.0	nM	8.7	Activity at human DP receptor in washed platelets assessed as inhibition of PGD2...	17300164
Prostaglandin D2 receptor	Ki	=	2.6	nM	8.59	Binding affinity to DP receptor	16529930
Prostaglandin D2 receptor	Ki	=	2.6	nM	8.59	Binding affinity to human DP receptor expressed in HEK293 cells	17300164
Prostaglandin D2 receptor	Ki	=	2.6	nM	8.59	Inhibition of prostaglandin DP receptor	18570365
Prostaglandin D2 receptor	IC50	=	7.9	nM	8.1	Activity at DP receptor assessed as inhibition of PGD2-induced cAMP accumulation...	16529930
Prostaglandin D2 receptor	IC50	=	7.9	nM	8.1	Activity at human DP receptor in platelet rich plasma assessed as inhibition of ...	17300164
Prostaglandin E2 receptor EP2 subtype	Ki	=	230.0	nM	6.64	Binding affinity to EP2 receptor	16529930
Prostaglandin E2 receptor EP2 subtype	Ki	=	230.0	nM	6.64	Binding affinity to human EP2 receptor expressed in HEK293 cells	17300164
Thromboxane A2 receptor	Ki	=	1200.0	nM	5.92	Binding affinity to TP receptor	16529930
Thromboxane A2 receptor	Ki	=	1200.0	nM	5.92	Binding affinity to human TP receptor expressed in HEK293 cells	17300164
Thromboxane A2 receptor	IC50	=	8400.0	nM	5.08	Activity at TP receptor assessed as inhibition of U46619-induced platelet aggreg...	16529930
Thromboxane A2 receptor	IC50	=	8400.0	nM	5.08	Activity at human TP receptor in platelet rich plasma assessed as inhibition U44...	17300164

PubMed	DOI	Target Context	# Activities
18570365	10.1021/jm800219f	Rattus norvegicus	4
16529930	10.1016/j.bmcl.2006.02.062	Prostaglandin D2 receptor	3
17300164	10.1021/jm0603668	Prostaglandin D2 receptor	3
16529930	10.1016/j.bmcl.2006.02.062	Thromboxane A2 receptor	2
18570365	10.1021/jm800219f	Liver microsomes	2
17300164	10.1021/jm0603668	Unchecked	2
17300164	10.1021/jm0603668	Thromboxane A2 receptor	2
16529930	10.1016/j.bmcl.2006.02.062	Prostacyclin receptor	1
16529930	10.1016/j.bmcl.2006.02.062	Prostaglandin F2-alpha receptor	1
16529930	10.1016/j.bmcl.2006.02.062	Prostaglandin E2 receptor EP4 subtype	1
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
16529930	10.1016/j.bmcl.2006.02.062	Prostaglandin E2 receptor EP3 subtype	1
18570365	10.1021/jm800219f	ADMET	1
16529930	10.1016/j.bmcl.2006.02.062	Prostaglandin E2 receptor EP2 subtype	1

Data from ChEMBL 36 via Core Engine