Compound Detail

CHEMBL292964

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COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL292964
Phase	Preclinical
Structure Type	MOL
InChI Key	ORSJUPRAHPZYRL-XHTUOEPPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

436.6

MW (Da)

2.85

ALogP

HBA

HBD

104.1

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H32O6S
MW	436.57
Aromatic Rings	1
Heavy Atoms	30
NP-Likeness	0.81

Activity Summary

Ki 9 meas. best 9.4

EC50 6 meas. best 11.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	EC50	11.0	10.425	0.0	2
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	Ki	9.4	9.4	0.4	1
Prostaglandin E2 receptor EP4 subtype CHEMBL2489	Ki	9.15	9.15	0.7	3
Prostaglandin E2 receptor EP4 subtype CHEMBL4086	EC50	8.85	8.85	1.4	1
Prostaglandin E2 receptor EP4 subtype CHEMBL2489	EC50	8.8	8.8	1.6	1
Prostaglandin E2 receptor EP3 subtype CHEMBL4336	Ki	7.25	7.25	56.0	2
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	EC50	6.21	5.605	610.0	2
Prostaglandin E2 receptor EP2 subtype CHEMBL2488	Ki	6.21	6.21	620.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP4 subtype	EC50	=	0.01	nM	11.0	Agonist activity at human EP4 receptor expressed in HEK293T/17 cells assessed as...	30964292
Prostaglandin E2 receptor EP4 subtype	EC50	=	0.142	nM	9.85	Agonist activity at human EP4 receptor expressed in HEK293T/17 cells assessed as...	30964292
Prostaglandin E2 receptor EP4 subtype	Ki	=	0.396	nM	9.4	Displacement of [3H]PGE2 from human recombinant EP4 receptor expressed in HEK293...	30964292
Prostaglandin E2 receptor EP4 subtype	Ki	=	0.7	nM	9.15	Affinity for mouse Prostanoid EP4 receptor expressed in CHO cells	11454474
Prostaglandin E2 receptor EP4 subtype	Ki	=	0.7	nM	9.15	Binding affinity to mouse EP4 receptor by competitive binding assay	20218623
Prostaglandin E2 receptor EP4 subtype	Ki	=	0.7	nM	9.15	Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6...	22204740
Prostaglandin E2 receptor EP4 subtype	EC50	=	1.4	nM	8.85	Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro...	22204740
Prostaglandin E2 receptor EP4 subtype	EC50	=	1.6	nM	8.8	Effective concentration for increased intracellular c-AMP production by mouse Pr...	11454474
Prostaglandin E2 receptor EP3 subtype	Ki	=	56.0	nM	7.25	Affinity for mouse Prostanoid EP3 receptor expressed in CHO cells	11454474
Prostaglandin E2 receptor EP3 subtype	Ki	=	56.0	nM	7.25	Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6...	22204740
Prostaglandin E2 receptor EP2 subtype	EC50	=	610.0	nM	6.21	Agonist activity at human EP2 receptor expressed in HEK293T/17 cells assessed as...	30964292
Prostaglandin E2 receptor EP2 subtype	Ki	=	620.0	nM	6.21	Affinity for mouse Prostanoid EP2 receptor expressed in CHO cells	11454474
Prostaglandin E2 receptor EP2 subtype	Ki	=	620.0	nM	6.21	Binding affinity to mouse EP2 receptor by competitive binding assay	20218623
Prostaglandin E2 receptor EP2 subtype	Ki	=	620.0	nM	6.21	Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6...	22204740
Prostaglandin E2 receptor EP2 subtype	EC50	=	10000.0	nM	5.0	Agonist activity at human EP2 receptor expressed in HEK293T/17 cells assessed as...	30964292

Literature References

PubMed	DOI	Target Context	# Activities
30964292	10.1021/acs.jmedchem.9b00336	Prostaglandin E2 receptor EP2 subtype	4
30964292	10.1021/acs.jmedchem.9b00336	Prostaglandin E2 receptor EP4 subtype	3
11454474	10.1016/s0960-894x(01)00365-1	Prostaglandin E2 receptor EP4 subtype	2
22204740	10.1016/j.bmc.2011.12.009	Prostaglandin E2 receptor EP4 subtype	2
11454474	10.1016/s0960-894x(01)00365-1	Prostaglandin E2 receptor EP1 subtype	1
11454474	10.1016/s0960-894x(01)00365-1	Prostaglandin E2 receptor EP2 subtype	1
11454474	10.1016/s0960-894x(01)00365-1	Prostaglandin E2 receptor EP3 subtype	1
11454474	10.1016/s0960-894x(01)00365-1	Prostacyclin receptor	1
20218623	10.1021/jm9018756	Prostaglandin E2 receptor EP4 subtype	1
20218623	10.1021/jm9018756	Prostaglandin E2 receptor EP2 subtype	1
22204740	10.1016/j.bmc.2011.12.009	Prostaglandin E2 receptor EP1 subtype	1
22204740	10.1016/j.bmc.2011.12.009	Prostaglandin E2 receptor EP2 subtype	1
22204740	10.1016/j.bmc.2011.12.009	Prostaglandin E2 receptor EP3 subtype	1
30964292	10.1021/acs.jmedchem.9b00336	Prostaglandin E2 receptor EP3 subtype	1

Data from ChEMBL 36 via Core Engine