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Compound Detail

CHEMBL64598

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

Basic Information

ChEMBL ID CHEMBL64598
Phase Preclinical
Structure Type MOL
InChI Key TYOKLUCZRWRWLV-BRDXMMLSSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

390.6
MW (Da)
2.60
ALogP
6
HBA
3
HBD
94.8
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 C18H30O5S2
MW 390.57
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 0.98

Activity Summary

Ki 4 meas. best 8.46
EC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 8.46 8.46 3.5 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 7.55 7.55 28.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 7.3 7.3 50.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 6.0 6.0 1000.0 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 EC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP3 subtype Ki = 3.5 nM 8.46 Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 rece... 11454473
Prostaglandin E2 receptor EP4 subtype Ki = 28.0 nM 7.55 Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 rece... 11454473
Prostaglandin E2 receptor EP1 subtype Ki = 50.0 nM 7.3 Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 rece... 11454473
Prostaglandin E2 receptor EP2 subtype Ki = 1000.0 nM 6.0 Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 rece... 11454473
Prostaglandin E2 receptor EP4 subtype EC50 = 7800.0 nM 5.11 Effective concentration which increases intracellular c-AMP production in mouse ... 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