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Compound Detail

CHEMBL64854

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CCCC[C@H](C)C[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 CHEMBL64854
Phase Preclinical
Structure Type MOL
InChI Key PLVZHSOTHXAZMF-OLKWKJITSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

400.6
MW (Da)
3.82
ALogP
5
HBA
3
HBD
94.8
PSA (Ų)
0.30
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H36O5S
MW 400.58
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 1.31

Activity Summary

Ki 5 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 9.4 9.4 0.4 1
Prostacyclin receptor
CHEMBL1995
 Ki 8.48 8.48 3.3 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 8.21 8.21 6.1 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 7.96 7.96 11.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype Ki = 0.4 nM 9.4 Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 rece... 11454473
Prostacyclin receptor Ki = 3.3 nM 8.48 Evaluated for its competitive binding affinity towards human Prostanoid IP recep... 11454473
Prostaglandin E2 receptor EP3 subtype Ki = 6.1 nM 8.21 Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 rece... 11454473
Prostaglandin E2 receptor EP1 subtype Ki = 11.0 nM 7.96 Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 rece... 11454473
Prostaglandin E2 receptor EP2 subtype Ki = 14.0 nM 7.85 Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 rece... 11454473

Literature References

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

Data from ChEMBL 36 via Core Engine