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Compound Detail

CHEMBL1091959

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O=C(NS(=O)(=O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1091959
Phase Preclinical
Structure Type MOL
InChI Key IANPCLXDOBSQNH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

539.7
MW (Da)
5.01
ALogP
6
HBA
1
HBD
90.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29N3O4S
MW 539.66
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.22

Activity Summary

Ki 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP3 subtype Ki = 140.0 nM 6.85 Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60... 20346663

Literature References

PubMed DOI Target Context # Activities
20346663 10.1016/j.bmcl.2010.02.034 Prostaglandin E2 receptor EP3 subtype 2

Data from ChEMBL 36 via Core Engine