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Compound Detail

CHEMBL467632

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O=C(COc1cccc2[nH]cc(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467632
Phase Preclinical
Structure Type MOL
InChI Key ZKRVRUMMSNRCPN-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

545.5
MW (Da)
6.16
ALogP
5
HBA
2
HBD
88.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18Cl2N2O4S2
MW 545.47
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.67

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 IC50 8.52 8.465 3.0 4
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 IC50 8.4 8.4 4.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 IC50 5.2 5.2 6354.0 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 IC50 5.19 5.19 6498.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 IC50 4.91 4.91 12261.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP3 subtype IC50 = 3.0 nM 8.52 Displacement of [3H]PGE2 from human EP3 receptor 19022669
Prostaglandin E2 receptor EP3 subtype IC50 = 3.0 nM 8.52 Displacement of [3H]PGE2 from human EP3 receptor after 60 mins repeated washing ... 19957930
Prostaglandin E2 receptor EP3 subtype IC50 = 3.0 nM 8.52 Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillat... 19957930
Prostaglandin E2 receptor EP3 subtype IC50 = 4.0 nM 8.4 Displacement of [3H]PGE2 from mouse EP3 receptor after 1 hr by liquid scintillat... 19957930
Prostaglandin E2 receptor EP3 subtype IC50 = 5.0 nM 8.3 Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillat... 19957930
Prostaglandin E2 receptor EP1 subtype IC50 = 6354.0 nM 5.2 Displacement of [3H]PGE2 from human EP1 receptor after 1 hr by liquid scintillat... 19957930
Prostaglandin E2 receptor EP4 subtype IC50 = 6498.0 nM 5.19 Displacement of [3H]PGE2 from human EP4 receptor after 1 hr by liquid scintillat... 19957930
Prostaglandin E2 receptor EP2 subtype IC50 = 12261.0 nM 4.91 Displacement of [3H]PGE2 from human EP2 receptor after 1 hr by liquid scintillat... 19957930

Literature References

PubMed DOI Target Context # Activities
19957930 10.1021/jm9005912 Unchecked 5
19957930 10.1021/jm9005912 Prostaglandin E2 receptor EP3 subtype 5
19022669 10.1016/j.bmcl.2008.11.007 Prostaglandin E2 receptor EP3 subtype 1
19957930 10.1021/jm9005912 Liver microsomes 1
19957930 10.1021/jm9005912 ADMET 1
19957930 10.1021/jm9005912 Prostaglandin E2 receptor EP4 subtype 1
19957930 10.1021/jm9005912 Prostaglandin E2 receptor EP2 subtype 1
19957930 10.1021/jm9005912 Prostaglandin E2 receptor EP1 subtype 1

Data from ChEMBL 36 via Core Engine