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Compound Detail

CHEMBL42027

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CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42027
Phase Preclinical
Structure Type MOL
InChI Key XOPMUDZOEKPBQZ-NSNJOPQOSA-N
6
Targets
16
Activities
2
Assay Types
3
PK Parameters
17
Publications
0
Known Names

Molecular Properties

339.5
MW (Da)
3.51
ALogP
3
HBA
2
HBD
77.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H33NO4
MW 339.48
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 0.77

Activity Summary

Ki 11 meas. best 8.79
EC50 5 meas. best 10.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 EC50 10.19 8.36 0.1 4
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 Ki 8.79 8.4967 1.6 3
Prostaglandin E2 receptor EP4 subtype
CHEMBL4086
 EC50 8.08 8.08 8.4 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 8.04 8.04 9.2 2
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 7.41 7.41 39.0 2
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 Ki 5.93 5.725 1175.0 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 Ki 5.84 5.595 1459.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 91.67 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.87 hr Rattus norvegicus
Vd 6.9 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype EC50 = 0.065 nM 10.19 Agonist activity at human EP4 receptor expressed in HEK293T/17 cells assessed as... 30964292
Prostaglandin E2 receptor EP4 subtype Ki = 1.606 nM 8.79 Displacement of [3H]PGE2 from human recombinant EP4 receptor expressed in HEK293... 30964292
Prostaglandin E2 receptor EP4 subtype EC50 = 1.765 nM 8.75 Agonist activity at human EP4 receptor expressed in HEK293T/17 cells assessed as... 30964292
Prostaglandin E2 receptor EP4 subtype Ki = 4.5 nM 8.35 Binding affinity was determined against prostanoid EP4 receptor 15026044
Prostaglandin E2 receptor EP4 subtype Ki = 4.5 nM 8.35 Binding affinity to human EP4 receptor 15566283
Prostaglandin E2 receptor EP4 subtype EC50 = 8.4 nM 8.08 Agonist activity at rat EP4 receptor 22386979
Prostaglandin E2 receptor EP4 subtype Ki = 9.2 nM 8.04 Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP4 subtype Ki = 9.2 nM 8.04 Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP3 subtype Ki = 39.0 nM 7.41 Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP3 subtype Ki = 39.0 nM 7.41 Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP4 subtype EC50 = 56.0 nM 7.25 Agonist activity against recombinant prostanoid EP4 receptor stably transfected ... 15026044
Prostaglandin E2 receptor EP4 subtype EC50 = 56.0 nM 7.25 Functional activity at human EP4 receptor 15566283
Prostaglandin E2 receptor EP3 subtype Ki = 1175.0 nM 5.93 Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in HEK293... 30964292
Prostaglandin E2 receptor EP2 subtype Ki = 1459.0 nM 5.84 Displacement of [3H]PGE2 from human recombinant EP2 receptor expressed in HEK293... 30964292
Prostaglandin E2 receptor EP3 subtype Ki = 3000.0 nM 5.52 Binding affinity was determined against prostanoid EP3 receptor 15026044
Prostaglandin E2 receptor EP2 subtype Ki = 4500.0 nM 5.35 Binding affinity was determined against prostanoid EP2 receptor 15026044

Literature References

PubMed DOI Target Context # Activities
30964292 10.1021/acs.jmedchem.9b00336 Prostaglandin E2 receptor EP2 subtype 5
30964292 10.1021/acs.jmedchem.9b00336 Prostaglandin E2 receptor EP4 subtype 3
15566283 10.1021/jm049290a Rattus norvegicus 3
15026044 10.1016/j.bmcl.2004.01.063 Prostaglandin E2 receptor EP4 subtype 2
15566283 10.1021/jm049290a Prostaglandin E2 receptor EP4 subtype 2
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP4 subtype 2
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP2 subtype 2
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP3 subtype 1
30964292 10.1021/acs.jmedchem.9b00336 Prostaglandin E2 receptor EP3 subtype 1
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP3 subtype 1
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP1 subtype 1
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP4 subtype 1
15026044 10.1016/j.bmcl.2004.01.063 Prostaglandin E2 receptor EP1 subtype 1
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP2 subtype 1
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP1 subtype 1
15026044 10.1016/j.bmcl.2004.01.063 Prostaglandin E2 receptor EP3 subtype 1
15026044 10.1016/j.bmcl.2004.01.063 Prostaglandin E2 receptor EP2 subtype 1

Data from ChEMBL 36 via Core Engine