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Compound Detail

CHEMBL64254

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CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCOCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64254
Phase Preclinical
Structure Type MOL
InChI Key UWFCXHGOHSCEDY-XPLDUGHQSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
2.03
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H30O6S
MW 374.50
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 1.05

Activity Summary

Ki 5 meas. best 8.64
EC50 1 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 8.64 8.64 2.3 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 EC50 8.11 8.11 7.7 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 7.96 7.96 11.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 6.82 6.82 150.0 1
Prostacyclin receptor
CHEMBL1995
 Ki 6.29 6.29 510.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype Ki = 2.3 nM 8.64 Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 rece... 11454473
Prostaglandin E2 receptor EP4 subtype EC50 = 7.7 nM 8.11 Effective concentration which increases intracellular c-AMP production in mouse ... 11454473
Prostaglandin E2 receptor EP3 subtype Ki = 11.0 nM 7.96 Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 rece... 11454473
Prostaglandin E2 receptor EP2 subtype Ki = 150.0 nM 6.82 Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 rece... 11454473
Prostacyclin receptor Ki = 510.0 nM 6.29 Evaluated for its competitive binding affinity towards human Prostanoid IP recep... 11454473
Prostaglandin E2 receptor EP1 subtype Ki = 1200.0 nM 5.92 Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 rece... 11454473

Literature References

PubMed DOI Target Context # Activities
11454473 10.1016/s0960-894x(01)00364-x 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

Data from ChEMBL 36 via Core Engine