Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1933725

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933725
Phase Preclinical
Structure Type MOL
InChI Key PBPWYKTUFBNANN-BWVNKGDMSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
3.08
ALogP
6
HBA
2
HBD
90.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O4S2
MW 418.54
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.43

Activity Summary

Ki 6 meas. best 8.82
EC50 3 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 EC50 9.3 9.3 0.5 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 8.82 8.82 1.5 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 8.25 8.25 5.6 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 7.72 7.72 19.0 2
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 6.11 6.11 770.0 2
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 EC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype EC50 = 0.5 nM 9.3 Agonist activity at human EP4 receptor expressed in CHO cells assessed as increa... 26985320
Prostaglandin E2 receptor EP4 subtype Ki = 1.5 nM 8.82 Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP4 subtype Ki = 1.5 nM 8.82 Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP2 subtype EC50 = 5.6 nM 8.25 Agonist activity at human EP2 receptor expressed in CHO cells assessed as increa... 26985320
Prostaglandin E2 receptor EP2 subtype Ki = 19.0 nM 7.72 Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP2 subtype Ki = 19.0 nM 7.72 Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP3 subtype Ki = 770.0 nM 6.11 Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP3 subtype Ki = 770.0 nM 6.11 Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP3 subtype EC50 = 3000.0 nM 5.52 Agonist activity at human EP3 receptor expressed in CHO cells assessed as increa... 26985320

Literature References

PubMed DOI Target Context # Activities
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP1 subtype 1
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP2 subtype 1
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP3 subtype 1
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP4 subtype 1
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP1 subtype 1
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP2 subtype 1
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP3 subtype 1
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP4 subtype 1
26985320 10.1021/acsmedchemlett.5b00455 Prostaglandin F2-alpha receptor 1
26985320 10.1021/acsmedchemlett.5b00455 Prostaglandin E2 receptor EP3 subtype 1
26985320 10.1021/acsmedchemlett.5b00455 Prostaglandin E2 receptor EP1 subtype 1
26985320 10.1021/acsmedchemlett.5b00455 Prostacyclin receptor 1
26985320 10.1021/acsmedchemlett.5b00455 Prostaglandin E2 receptor EP4 subtype 1
26985320 10.1021/acsmedchemlett.5b00455 Prostaglandin E2 receptor EP2 subtype 1

Data from ChEMBL 36 via Core Engine