Compound Detail

CHEMBL294108

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CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL294108
Phase	Preclinical
Structure Type	MOL
InChI Key	XPMFBRQXMYFOPC-JGEMWAQNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

372.5

MW (Da)

3.18

ALogP

HBA

HBD

94.8

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H32O5S
MW	372.53
Aromatic Rings	0
Heavy Atoms	25
NP-Likeness	1.36

Activity Summary

Ki 10 meas. best 9.15

EC50 2 meas. best 8.43

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP4 subtype CHEMBL2489	Ki	9.15	9.15	0.7	2
Prostaglandin E2 receptor EP4 subtype CHEMBL2489	EC50	8.43	8.43	3.7	2
Prostaglandin E2 receptor EP3 subtype CHEMBL4336	Ki	8.35	8.35	4.5	2
Prostaglandin E2 receptor EP2 subtype CHEMBL2488	Ki	7.0	7.0	100.0	2
Prostaglandin E2 receptor EP1 subtype CHEMBL2181	Ki	6.92	6.92	120.0	2
Prostacyclin receptor CHEMBL1995	Ki	6.06	6.06	870.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP4 subtype	Ki	=	0.7	nM	9.15	Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 rece...	11454473
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	EC50	=	3.7	nM	8.43	Effective concentration which increases intracellular c-AMP production in mouse ...	11454473
Prostaglandin E2 receptor EP4 subtype	EC50	=	3.7	nM	8.43	Effective concentration for increased intracellular c-AMP production by mouse Pr...	11454474
Prostaglandin E2 receptor EP3 subtype	Ki	=	4.5	nM	8.35	Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 rece...	11454473
Prostaglandin E2 receptor EP3 subtype	Ki	=	4.5	nM	8.35	Affinity for mouse Prostanoid EP3 receptor expressed in CHO cells	11454474
Prostaglandin E2 receptor EP2 subtype	Ki	=	100.0	nM	7.0	Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 rece...	11454473
Prostaglandin E2 receptor EP2 subtype	Ki	=	100.0	nM	7.0	Affinity for mouse Prostanoid EP2 receptor expressed in CHO cells	11454474
Prostaglandin E2 receptor EP1 subtype	Ki	=	120.0	nM	6.92	Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 rece...	11454473
Prostaglandin E2 receptor EP1 subtype	Ki	=	120.0	nM	6.92	Affinity for mouse Prostanoid EP1 receptor expressed in CHO cells	11454474
Prostacyclin receptor	Ki	=	870.0	nM	6.06	Evaluated for its competitive binding affinity towards human Prostanoid IP recep...	11454473
Prostacyclin receptor	Ki	=	870.0	nM	6.06	Affinity for human Prostanoid IP receptor expressed in CHO cells	11454474

Literature References

PubMed	DOI	Target Context	# Activities
11454473	10.1016/s0960-894x(01)00364-x	Prostaglandin E2 receptor EP4 subtype	2
11454474	10.1016/s0960-894x(01)00365-1	Prostaglandin E2 receptor EP4 subtype	2
11454473	10.1016/s0960-894x(01)00364-x	Prostaglandin E2 receptor EP1 subtype	1
11454473	10.1016/s0960-894x(01)00364-x	Prostaglandin E2 receptor EP2 subtype	1
11454473	10.1016/s0960-894x(01)00364-x	Prostaglandin E2 receptor EP3 subtype	1
11454473	10.1016/s0960-894x(01)00364-x	Prostacyclin receptor	1
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

Data from ChEMBL 36 via Core Engine