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Compound Detail

CHEMBL3586360

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O=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cc[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586360
Phase Preclinical
Structure Type MOL
InChI Key JCMBXRJQNVPHIQ-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
7
PK Parameters
15
Publications
0
Known Names

Molecular Properties

423.9
MW (Da)
4.51
ALogP
4
HBA
1
HBD
50.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19ClFN3O2
MW 423.88
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.63

Activity Summary

IC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 IC50 8.4 8.2 4.0 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 IC50 8.1 7.7 8.0 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL4909
 IC50 8.0 7.76 10.0 2
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 IC50 4.52 4.52 30000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2416.12 ng.hr.mL-1 Mus musculus
CL 15.33 mL.min-1.kg-1 Mus musculus
CL 112.0 mL.min-1.g-1 Rattus norvegicus
CL 107.0 mL.min-1.g-1 Homo sapiens
Cmax 1200.0 nM Mus musculus
F 44.0 % Mus musculus
T1/2 3.4 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype IC50 = 4.0 nM 8.4 Antagonist activity at mouse EP2 receptor overexpressed in human ECV304 cells as... 26061158
Prostaglandin E2 receptor EP2 subtype IC50 = 8.0 nM 8.1 Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 ... 26061158
Prostaglandin E2 receptor EP2 subtype IC50 = 10.0 nM 8.0 Displacement of [3H]-PGE2 from mouse EP2 receptor overexpressed in human ECV304 ... 26061158
Prostaglandin E2 receptor EP2 subtype IC50 = 10.0 nM 8.0 Displacement of [3H]-PGE2 from rat EP2 receptor overexpressed in human ECV304 ce... 26061158
Prostaglandin E2 receptor EP2 subtype IC50 = 30.0 nM 7.52 Antagonist activity at rat EP2 receptor overexpressed in human ECV304 cells asse... 26061158
Prostaglandin E2 receptor EP2 subtype IC50 = 50.0 nM 7.3 Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells as... 26061158
Prostaglandin E2 receptor EP4 subtype IC50 = 30000.0 nM 4.52 Displacement of [3H]-PGE2 from human EP4 receptor overexpressed in human ECV304 ... 26061158

Literature References

PubMed DOI Target Context # Activities
26061158 10.1021/acs.jmedchem.5b00567 Unchecked 6
26061158 10.1021/acs.jmedchem.5b00567 Mus musculus 6
26061158 10.1021/acs.jmedchem.5b00567 Prostaglandin E2 receptor EP2 subtype 6
26061158 10.1021/acs.jmedchem.5b00567 Nucleic Acid 2
26061158 10.1021/acs.jmedchem.5b00567 Plasma 2
26061158 10.1021/acs.jmedchem.5b00567 Brain 2
26061158 10.1021/acs.jmedchem.5b00567 Liver microsome 2
26061158 10.1021/acs.jmedchem.5b00567 Prostaglandin D2 receptor 2 1
26061158 10.1021/acs.jmedchem.5b00567 Thromboxane A2 receptor 1
26061158 10.1021/acs.jmedchem.5b00567 Prostacyclin receptor 1
26061158 10.1021/acs.jmedchem.5b00567 Prostaglandin D2 receptor 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