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Compound Detail

CHEMBL251505

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CCCC/C(C)=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL251505
Phase Preclinical
Structure Type MOL
InChI Key SJKJSDLRYXXUDS-TXTRBURLSA-N
4
Targets
6
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

355.5
MW (Da)
4.61
ALogP
2
HBA
1
HBD
57.6
PSA (Ų)
0.66
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 C22H29NO3
MW 355.48
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.66

Activity Summary

Ki 4 meas. best 8.4
EC50 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 EC50 10.0 10.0 0.1 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 Ki 8.4 8.4 4.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 7.46 7.46 35.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 Ki 7.22 7.22 60.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 Ki 5.0 5.0 10000.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 Ki 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.5 mL.min-1.kg-1 Rattus norvegicus
F 72.6 % Rattus norvegicus
T1/2 7.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype EC50 = 0.1 nM 10.0 Agonist activity at EP4 receptor expressed in HEK293 cells assessed as cAMP accu... 17531488
Prostaglandin E2 receptor EP4 subtype Ki = 4.0 nM 8.4 Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells 17531488
Prostaglandin E2 receptor EP2 subtype EC50 = 35.0 nM 7.46 Agonist activity at EP2 receptor expressed in HEK293 cells assessed as cAMP accu... 17531488
Prostaglandin E2 receptor EP2 subtype Ki = 60.0 nM 7.22 Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293 cells 17531488
Prostaglandin E2 receptor EP1 subtype Ki = 10000.0 nM 5.0 Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293 cells 17531488
Prostaglandin E2 receptor EP3 subtype Ki = 10000.0 nM 5.0 Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293 cells 17531488

Literature References

PubMed DOI Target Context # Activities
17531488 10.1016/j.bmcl.2007.05.025 Rattus norvegicus 3
17531488 10.1016/j.bmcl.2007.05.025 Prostaglandin E2 receptor EP2 subtype 2
17531488 10.1016/j.bmcl.2007.05.025 Prostaglandin E2 receptor EP4 subtype 2
17531488 10.1016/j.bmcl.2007.05.025 Prostaglandin E2 receptor EP1 subtype 1
17531488 10.1016/j.bmcl.2007.05.025 Prostaglandin E2 receptor EP3 subtype 1
17531488 10.1016/j.bmcl.2007.05.025 Mus musculus 1

Data from ChEMBL 36 via Core Engine