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Compound Detail

CHEMBL363984

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Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Cc3ccccc3O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363984
Phase Preclinical
Structure Type MOL
InChI Key PUNPVQHDYGWYHY-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
4.65
ALogP
5
HBA
1
HBD
77.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23NO5
MW 441.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.43

Activity Summary

Ki 5 meas. best 7.7
IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL3933
 Ki 7.7 7.7 20.0 1
Prostaglandin D2 receptor
CHEMBL4427
 Ki 7.7 7.7 20.0 1
Prostaglandin D2 receptor
CHEMBL4427
 IC50 7.52 7.52 30.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 6.35 6.35 450.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 6.01 6.01 980.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor Ki = 20.0 nM 7.7 Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell... 15341946
Prostaglandin D2 receptor Ki = 20.0 nM 7.7 Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell... 15341946
Prostaglandin D2 receptor IC50 = 30.0 nM 7.52 Effect on the increase in cAMP formation induced by PGD-2 in the presence of bov... 15341946
Prostaglandin E2 receptor EP2 subtype Ki = 450.0 nM 6.35 Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cel... 15341946
Prostaglandin E2 receptor EP3 subtype Ki = 980.0 nM 6.01 Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell... 15341946
Prostaglandin E2 receptor EP1 subtype Ki = 7800.0 nM 5.11 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