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Compound Detail

CHEMBL305126

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COc1ccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305126
Phase Preclinical
Structure Type MOL
InChI Key AZYKMZOJGGSIIB-DXWQYRMGSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
2.41
ALogP
7
HBA
3
HBD
104.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28O6S2
MW 440.58
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.59

Activity Summary

Ki 4 meas. best 8.15
EC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 8.15 8.15 7.1 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 EC50 7.5 7.5 32.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 6.66 6.66 220.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 5.82 5.82 1500.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype Ki = 7.1 nM 8.15 Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 rece... 11454473
Prostaglandin E2 receptor EP4 subtype EC50 = 32.0 nM 7.5 Effective concentration which increases intracellular c-AMP production in mouse ... 11454473
Prostaglandin E2 receptor EP3 subtype Ki = 220.0 nM 6.66 Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 rece... 11454473
Prostaglandin E2 receptor EP2 subtype Ki = 1500.0 nM 5.82 Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 rece... 11454473
Prostaglandin E2 receptor EP1 subtype Ki = 3100.0 nM 5.51 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
11454473 10.1016/s0960-894x(01)00364-x Unchecked 1

Data from ChEMBL 36 via Core Engine