Compound Detail
CHEMBL2113029
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Basic Information
| ChEMBL ID | CHEMBL2113029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IILDGMMYAPPHGT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
456.0
MW (Da)
5.96
ALogP
4
HBA
1
HBD
69.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 8.1 | 7.925 | 8.0 | 2 |
| Thromboxane A2 receptor CHEMBL2069 | Ki | 6.41 | 6.41 | 390.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 8.0 | nM | 8.1 | Binding affinity against Prostaglandin E receptor was determined in human | 15686932 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 18.0 | nM | 7.75 | Binding affinity against Prostaglandin E receptor in presence of 2% human serum ... | 15686932 |
| Thromboxane A2 receptor | Ki | = | 390.0 | nM | 6.41 | Binding affinity against human Prostanoid TP receptor | 15686932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686932 | 10.1016/j.bmcl.2004.12.005 | Prostaglandin E2 receptor EP1 subtype | 3 |
| 15686932 | 10.1016/j.bmcl.2004.12.005 | Thromboxane A2 receptor | 1 |
| 15686932 | 10.1016/j.bmcl.2004.12.005 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine