Compound Detail

CHEMBL1957435

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O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccccc3)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1957435
Phase	Preclinical
Structure Type	MOL
InChI Key	TZZLWYONQVXDRN-JEUBMUGFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

494.6

MW (Da)

4.75

ALogP

HBA

HBD

90.7

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H26N2O4S2
MW	494.64
Aromatic Rings	3
Heavy Atoms	34
NP-Likeness	-0.39

Activity Summary

Ki 8 meas. best 9.03

EC50 4 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP4 subtype CHEMBL2489	Ki	9.03	9.03	0.9	2
Prostaglandin E2 receptor EP2 subtype CHEMBL2488	Ki	8.52	8.52	3.0	2
Prostaglandin E2 receptor EP4 subtype CHEMBL4086	EC50	8.1	8.1	8.0	2
Prostaglandin E2 receptor EP2 subtype CHEMBL4909	EC50	5.75	5.75	1800.0	2
Prostaglandin E2 receptor EP1 subtype CHEMBL2181	Ki	5.38	5.38	4200.0	2
Prostaglandin E2 receptor EP3 subtype CHEMBL4336	Ki	5.37	5.37	4300.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP4 subtype	Ki	=	0.94	nM	9.03	Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6...	22386979
Prostaglandin E2 receptor EP4 subtype	Ki	=	0.94	nM	9.03	Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60...	22546206
Prostaglandin E2 receptor EP2 subtype	Ki	=	3.0	nM	8.52	Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6...	22386979
Prostaglandin E2 receptor EP2 subtype	Ki	=	3.0	nM	8.52	Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60...	22546206
Prostaglandin E2 receptor EP4 subtype	EC50	=	8.0	nM	8.1	Agonist activity at rat EP4 receptor	22386979
Prostaglandin E2 receptor EP4 subtype	EC50	=	8.0	nM	8.1	Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro...	22546206
Prostaglandin E2 receptor EP2 subtype	EC50	=	1800.0	nM	5.75	Agonist activity at rat EP2 receptor	22386979
Prostaglandin E2 receptor EP2 subtype	EC50	=	1800.0	nM	5.75	Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP pro...	22546206
Prostaglandin E2 receptor EP1 subtype	Ki	=	4200.0	nM	5.38	Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 6...	22386979
Prostaglandin E2 receptor EP1 subtype	Ki	=	4200.0	nM	5.38	Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20...	22546206
Prostaglandin E2 receptor EP3 subtype	Ki	=	4300.0	nM	5.37	Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6...	22386979
Prostaglandin E2 receptor EP3 subtype	Ki	=	4300.0	nM	5.37	Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60...	22546206

Literature References

PubMed	DOI	Target Context	# Activities
22386979	10.1016/j.bmc.2012.02.018	Prostaglandin E2 receptor EP2 subtype	2
22386979	10.1016/j.bmc.2012.02.018	Prostaglandin E2 receptor EP4 subtype	2
22386979	10.1016/j.bmc.2012.02.018	Unchecked	2
22546206	10.1016/j.bmc.2012.04.008	Prostaglandin E2 receptor EP2 subtype	2
22546206	10.1016/j.bmc.2012.04.008	Prostaglandin E2 receptor EP4 subtype	2
22386979	10.1016/j.bmc.2012.02.018	Prostaglandin E2 receptor EP1 subtype	1
22386979	10.1016/j.bmc.2012.02.018	Prostaglandin E2 receptor EP3 subtype	1
22546206	10.1016/j.bmc.2012.04.008	Prostaglandin E2 receptor EP1 subtype	1
22546206	10.1016/j.bmc.2012.04.008	Prostaglandin E2 receptor EP3 subtype	1

Data from ChEMBL 36 via Core Engine