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Compound Detail

CHEMBL184684

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Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Oc3ccccc3O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL184684
Phase Preclinical
Structure Type MOL
InChI Key NGFCHDLVALKPTJ-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
4.44
ALogP
6
HBA
1
HBD
87.0
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 C26H21NO6
MW 443.46
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.37

Activity Summary

Ki 5 meas. best 8.03
IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL3933
 Ki 8.03 8.03 9.4 1
Prostaglandin D2 receptor
CHEMBL4427
 Ki 7.52 7.52 30.0 1
Prostaglandin D2 receptor
CHEMBL4427
 IC50 7.3 7.3 50.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 6.6 6.6 250.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 6.12 6.12 750.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor Ki = 9.4 nM 8.03 Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell... 15341946
Prostaglandin D2 receptor Ki = 30.0 nM 7.52 Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell... 15341946
Prostaglandin D2 receptor IC50 = 50.0 nM 7.3 Effect on the increase in cAMP formation induced by PGD-2 in the presence of bov... 15341946
Prostaglandin E2 receptor EP2 subtype Ki = 250.0 nM 6.6 Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cel... 15341946
Prostaglandin E2 receptor EP3 subtype Ki = 750.0 nM 6.12 Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell... 15341946
Prostaglandin E2 receptor EP1 subtype Ki = 780.0 nM 6.11 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