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Compound Detail

CHEMBL1722929

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CCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1722929
Phase Preclinical
Structure Type MOL
InChI Key XMQKDOCUWFCMEJ-JAZPPYFYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

388.6
MW (Da)
5.79
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H36O4
MW 388.55
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.99

Activity Summary

Ki 5 meas. best 7.09
EC50 2 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 Ki 7.09 6.185 82.0 2
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 EC50 7.05 7.05 90.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 Ki 6.62 6.34 240.0 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 6.55 6.55 284.0 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 Ki 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP3 subtype Ki = 82.0 nM 7.09 Binding affinity to EP3 receptor (unknown origin) 24279689
Prostaglandin E2 receptor EP3 subtype EC50 = 90.0 nM 7.05 Agonist activity at human recombinant EP3A receptor expressed in HEK293 cells as... -
Prostaglandin E2 receptor EP2 subtype Ki = 240.0 nM 6.62 Binding affinity to EP2 receptor (unknown origin) by competitive binding assay 24279689
Prostaglandin E2 receptor EP2 subtype EC50 = 284.0 nM 6.55 Agonist activity at human recombinant EP2 receptor expressed in HEK293 cells ass... -
Prostaglandin E2 receptor EP2 subtype Ki = 871.0 nM 6.06 Displacement of [3H]PGE2 from from human EP2 receptor expressed in HEK293 cells ... -
Prostaglandin E2 receptor EP3 subtype Ki = 5200.0 nM 5.28 Displacement of [3H]PGE2 from from human EP3 receptor expressed in HEK293 cells ... -
Prostaglandin E2 receptor EP4 subtype Ki = 15000.0 nM 4.82 Displacement of [3H]PGE2 from from human EP4 receptor expressed in HEK293 cells ... -

Literature References

PubMed DOI Target Context # Activities
24279689 10.1021/jm401431x Prostaglandin E2 receptor EP2 subtype 2
24279689 10.1021/jm401431x Prostacyclin receptor 2
24279689 10.1021/jm401431x Prostaglandin E2 receptor EP1 subtype 1
24279689 10.1021/jm401431x Prostaglandin E2 receptor EP3 subtype 1
24279689 10.1021/jm401431x Prostaglandin E2 receptor EP4 subtype 1

Data from ChEMBL 36 via Core Engine