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Compound Detail

CHEMBL423815

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O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423815
Phase Preclinical
Structure Type MOL
InChI Key MOLQZQYMXCCLHS-VAWYXSNFSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
4.53
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16O2
MW 288.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.21

Activity Summary

Ki 10 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 Ki 7.7 7.1433 20.0 3
Prostaglandin D2 receptor
CHEMBL4427
 Ki 6.28 6.28 530.0 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 Ki 5.51 5.2 3100.0 2
Thromboxane A2 receptor
CHEMBL2069
 Ki 5.0 5.0 10000.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 Ki 4.92 4.92 12000.0 2
Prostaglandin F2-alpha receptor
CHEMBL1987
 Ki 4.16 4.16 69000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP3 subtype Ki = 20.0 nM 7.7 Antagonistic activity at Prostanoid EP3 receptor in human was determined 11266183
Prostaglandin E2 receptor EP3 subtype Ki = 47.0 nM 7.33 Binding affinity to EP3 receptor 16931013
Prostaglandin E2 receptor EP3 subtype Ki = 400.0 nM 6.4 Binding affinity to EP3 receptor in presence of HSA 16931013
Prostaglandin D2 receptor Ki = 530.0 nM 6.28 Antagonistic activity at Prostanoid DP receptor in human was determined 11266183
Prostaglandin E2 receptor EP4 subtype Ki = 3100.0 nM 5.51 Antagonistic activity at Prostanoid EP4 receptor in human was determined 11266183
Thromboxane A2 receptor Ki = 10000.0 nM 5.0 Antagonistic activity at Thromboxane A2 receptor in human was determined 11266183
Prostaglandin E2 receptor EP2 subtype Ki = 12000.0 nM 4.92 Antagonistic activity at Prostanoid EP2 receptor in human was determined 11266183
Prostaglandin E2 receptor EP2 subtype Ki = 12000.0 nM 4.92 Binding affinity to EP2 receptor 16931013
Prostaglandin E2 receptor EP4 subtype Ki = 13000.0 nM 4.89 Binding affinity to EP4 receptor 16931013
Prostaglandin F2-alpha receptor Ki = 69000.0 nM 4.16 Antagonistic activity at Prostanoid FP receptor in human was determined 11266183

Literature References

PubMed DOI Target Context # Activities
16931013 10.1016/j.bmcl.2006.08.025 Rattus norvegicus 2
16931013 10.1016/j.bmcl.2006.08.025 Prostaglandin E2 receptor EP3 subtype 2
16931013 10.1016/j.bmcl.2006.08.025 Prostaglandin E2 receptor EP1 subtype 1
16931013 10.1016/j.bmcl.2006.08.025 Prostaglandin D2 receptor 1
16931013 10.1016/j.bmcl.2006.08.025 Prostaglandin F2-alpha receptor 1
16931013 10.1016/j.bmcl.2006.08.025 Thromboxane A2 receptor 1
16931013 10.1016/j.bmcl.2006.08.025 Prostacyclin receptor 1
16931013 10.1016/j.bmcl.2006.08.025 Prostaglandin E2 receptor EP4 subtype 1
16931013 10.1016/j.bmcl.2006.08.025 Prostaglandin E2 receptor EP2 subtype 1
11266183 10.1016/s0960-894x(01)00056-7 Prostaglandin E2 receptor EP1 subtype 1
11266183 10.1016/s0960-894x(01)00056-7 Thromboxane A2 receptor 1
11266183 10.1016/s0960-894x(01)00056-7 Prostacyclin receptor 1
11266183 10.1016/s0960-894x(01)00056-7 Prostaglandin D2 receptor 1
11266183 10.1016/s0960-894x(01)00056-7 Prostaglandin F2-alpha receptor 1
11266183 10.1016/s0960-894x(01)00056-7 Prostaglandin E2 receptor EP4 subtype 1
11266183 10.1016/s0960-894x(01)00056-7 Prostaglandin E2 receptor EP3 subtype 1
11266183 10.1016/s0960-894x(01)00056-7 Prostaglandin E2 receptor EP2 subtype 1

Data from ChEMBL 36 via Core Engine