Compound Detail

CHEMBL207203

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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	CHEMBL207203
Phase	Preclinical
Structure Type	MOL
InChI Key	ACIAOTYWHUSEBZ-AWKYBWMHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.0

MW (Da)

4.30

ALogP

HBA

HBD

96.6

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.7

Ki 6 meas. best 8.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor CHEMBL4427	Ki	8.74	8.74	1.8	2
Prostaglandin D2 receptor CHEMBL4427	IC50	8.7	8.385	2.0	4
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	Ki	6.41	6.41	390.0	2
Thromboxane A2 receptor CHEMBL2069	Ki	5.15	5.15	7100.0	2
Thromboxane A2 receptor CHEMBL2069	IC50	4.37	4.37	43000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor	Ki	=	1.8	nM	8.74	Binding affinity to DP receptor	16529930
Prostaglandin D2 receptor	Ki	=	1.8	nM	8.74	Binding affinity to human DP receptor expressed in HEK293 cells	17300164
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	IC50	=	8.6	nM	8.07	Activity at DP receptor assessed as inhibition of PGD2-induced cAMP accumulation...	16529930
Prostaglandin D2 receptor	IC50	=	8.6	nM	8.07	Activity at human DP receptor in platelet rich plasma assessed as inhibition of ...	17300164
Prostaglandin E2 receptor EP2 subtype	Ki	=	390.0	nM	6.41	Binding affinity to EP2 receptor	16529930
Prostaglandin E2 receptor EP2 subtype	Ki	=	390.0	nM	6.41	Binding affinity to human EP2 receptor expressed in HEK293 cells	17300164
Thromboxane A2 receptor	Ki	=	7100.0	nM	5.15	Binding affinity to TP receptor	16529930
Thromboxane A2 receptor	Ki	=	7100.0	nM	5.15	Binding affinity to human TP receptor expressed in HEK293 cells	17300164
Thromboxane A2 receptor	IC50	=	43000.0	nM	4.37	Activity at TP receptor assessed as inhibition of U46619-induced platelet aggreg...	16529930
Thromboxane A2 receptor	IC50	=	43000.0	nM	4.37	Activity at human TP receptor in platelet rich plasma assessed as inhibition U44...	17300164

PubMed	DOI	Target Context	# Activities
16529930	10.1016/j.bmcl.2006.02.062	Prostaglandin D2 receptor	3
17300164	10.1021/jm0603668	Prostaglandin D2 receptor	3
17300164	10.1021/jm0603668	Thromboxane A2 receptor	2
17300164	10.1021/jm0603668	Unchecked	2
16529930	10.1016/j.bmcl.2006.02.062	Thromboxane A2 receptor	2
16529930	10.1016/j.bmcl.2006.02.062	Prostaglandin E2 receptor EP3 subtype	1
16529930	10.1016/j.bmcl.2006.02.062	Prostaglandin E2 receptor EP4 subtype	1
16529930	10.1016/j.bmcl.2006.02.062	Prostaglandin F2-alpha receptor	1
16529930	10.1016/j.bmcl.2006.02.062	Prostacyclin receptor	1
16529930	10.1016/j.bmcl.2006.02.062	Prostaglandin E2 receptor EP2 subtype	1
16529930	10.1016/j.bmcl.2006.02.062	Prostaglandin E2 receptor EP1 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

Data from ChEMBL 36 via Core Engine