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Compound Detail

CHEMBL361457

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Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361457
Phase Preclinical
Structure Type MOL
InChI Key JLYOJYCKWIZTAQ-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.89
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23NO4
MW 413.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.63

Activity Summary

Ki 5 meas. best 8.74
IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL3933
 Ki 8.74 8.74 1.8 1
Prostaglandin D2 receptor
CHEMBL3933
 IC50 6.92 6.92 120.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 6.4 6.4 400.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 5.89 5.89 1300.0 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 5.72 5.72 1900.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor Ki = 1.8 nM 8.74 Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell... 15341946
Prostaglandin D2 receptor IC50 = 120.0 nM 6.92 Effect on the increase in cAMP formation induced by PGD-2 in the presence of bov... 15341946
Prostaglandin E2 receptor EP1 subtype Ki = 400.0 nM 6.4 Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell... 15341946
Prostaglandin E2 receptor EP2 subtype Ki = 1300.0 nM 5.89 Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cel... 15341946
Prostaglandin E2 receptor EP4 subtype Ki = 1900.0 nM 5.72 Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell... 15341946
Prostaglandin E2 receptor EP3 subtype Ki = 2200.0 nM 5.66 Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell... 15341946

Literature References

PubMed DOI Target Context # Activities
15341946 10.1016/j.bmcl.2004.07.039 Prostaglandin D2 receptor 3
15341946 10.1016/j.bmcl.2004.07.039 Prostaglandin E2 receptor EP1 subtype 1
15341946 10.1016/j.bmcl.2004.07.039 Prostaglandin E2 receptor EP2 subtype 1
15341946 10.1016/j.bmcl.2004.07.039 Prostaglandin E2 receptor EP3 subtype 1
15341946 10.1016/j.bmcl.2004.07.039 Prostaglandin E2 receptor EP4 subtype 1

Data from ChEMBL 36 via Core Engine