Compound Detail

CHEMBL1813287

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CCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1813287
Phase	Preclinical
Structure Type	MOL
InChI Key	VAIYPASGHXDISO-JOCHJYFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.6

MW (Da)

5.40

ALogP

HBA

HBD

71.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.32

IC50 2 meas. best 8.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor CHEMBL3933	IC50	8.66	8.66	2.2	1
Prostaglandin D2 receptor CHEMBL3933	Ki	8.32	8.32	4.8	1
Prostaglandin F2-alpha receptor CHEMBL5000	Ki	5.85	5.85	1400.0	1
Prostaglandin E2 receptor EP4 subtype CHEMBL2489	Ki	5.8	5.8	1600.0	1
Prostacyclin receptor CHEMBL1995	Ki	5.66	5.66	2200.0	1
Prostaglandin E2 receptor EP2 subtype CHEMBL2488	Ki	5.57	5.57	2700.0	1
Prostaglandin E2 receptor EP3 subtype CHEMBL4336	Ki	5.55	5.55	2800.0	1
Thromboxane A2 receptor CHEMBL2069	IC50	5.12	5.12	7600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor	IC50	=	2.2	nM	8.66	Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhi...	21737285
Prostaglandin D2 receptor	Ki	=	4.8	nM	8.32	Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20...	21737285
Prostaglandin F2-alpha receptor	Ki	=	1400.0	nM	5.85	Displacement of [3H]-PGF2-alpha from mouse FP receptor expressed in CHO cells af...	21737285
Prostaglandin E2 receptor EP4 subtype	Ki	=	1600.0	nM	5.8	Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6...	21737285
Prostacyclin receptor	Ki	=	2200.0	nM	5.66	Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells afte...	21737285
Prostaglandin E2 receptor EP2 subtype	Ki	=	2700.0	nM	5.57	Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6...	21737285
Prostaglandin E2 receptor EP3 subtype	Ki	=	2800.0	nM	5.55	Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6...	21737285
Thromboxane A2 receptor	IC50	=	7600.0	nM	5.12	Displacement of [3H]-SQ29548 from human TP receptor expressed in CHO cells after...	21737285

PubMed	DOI	Target Context	# Activities
21737285	10.1016/j.bmc.2011.06.014	Prostaglandin D2 receptor	2
21737285	10.1016/j.bmc.2011.06.014	Prostaglandin E2 receptor EP1 subtype	1
21737285	10.1016/j.bmc.2011.06.014	Prostaglandin E2 receptor EP2 subtype	1
21737285	10.1016/j.bmc.2011.06.014	Prostaglandin E2 receptor EP3 subtype	1
21737285	10.1016/j.bmc.2011.06.014	Prostaglandin E2 receptor EP4 subtype	1
21737285	10.1016/j.bmc.2011.06.014	Prostaglandin F2-alpha receptor	1
21737285	10.1016/j.bmc.2011.06.014	Thromboxane A2 receptor	1
21737285	10.1016/j.bmc.2011.06.014	Prostacyclin receptor	1
21737285	10.1016/j.bmc.2011.06.014	Unchecked	1
21737285	10.1016/j.bmc.2011.06.014	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine