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Compound Detail

CHEMBL3586309

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COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586309
Phase Preclinical
Structure Type MOL
InChI Key BJCNATUOCUEACR-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
5.37
ALogP
5
HBA
0
HBD
34.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O2S
MW 402.52
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.38

Activity Summary

IC50 8 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 IC50 7.22 7.11 60.0 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 IC50 7.16 6.69 70.0 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL4909
 IC50 7.0 6.76 100.0 2
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 IC50 5.46 5.46 3500.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype IC50 = 60.0 nM 7.22 Antagonist activity at mouse EP2 receptor overexpressed in human ECV304 cells as... 26061158
Prostaglandin E2 receptor EP2 subtype IC50 = 70.0 nM 7.16 Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 ... 26061158
Prostaglandin E2 receptor EP2 subtype IC50 = 100.0 nM 7.0 Displacement of [3H]-PGE2 from mouse EP2 receptor overexpressed in human ECV304 ... 26061158
Prostaglandin E2 receptor EP2 subtype IC50 = 100.0 nM 7.0 Displacement of [3H]-PGE2 from rat EP2 receptor overexpressed in human ECV304 ce... 26061158
Prostaglandin E2 receptor EP2 subtype IC50 = 300.0 nM 6.52 Antagonist activity at rat EP2 receptor overexpressed in human ECV304 cells asse... 26061158
Prostaglandin E2 receptor EP2 subtype IC50 = 600.0 nM 6.22 Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells as... 26061158
Prostaglandin E2 receptor EP4 subtype IC50 = 3500.0 nM 5.46 Displacement of [3H]-PGE2 from human EP4 receptor overexpressed in human ECV304 ... 26061158
Prostaglandin E2 receptor EP3 subtype IC50 = 23000.0 nM 4.64 Displacement of [3H]-PGE2 from human EP3 receptor overexpressed in human ECV304 ... 26061158

Literature References

PubMed DOI Target Context # Activities
26061158 10.1021/acs.jmedchem.5b00567 Prostaglandin E2 receptor EP2 subtype 6
26061158 10.1021/acs.jmedchem.5b00567 Liver microsome 4
26061158 10.1021/acs.jmedchem.5b00567 Unchecked 3
26061158 10.1021/acs.jmedchem.5b00567 Cytochrome P450 2D6 1
26061158 10.1021/acs.jmedchem.5b00567 Cytochrome P450 3A4 1
26061158 10.1021/acs.jmedchem.5b00567 Prostaglandin E2 receptor EP3 subtype 1
26061158 10.1021/acs.jmedchem.5b00567 Prostaglandin E2 receptor EP4 subtype 1
26061158 10.1021/acs.jmedchem.5b00567 Prostaglandin E2 receptor EP1 subtype 1

Data from ChEMBL 36 via Core Engine